Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199699/Gau-1699264.inp" -scrdir="/scratch/webmo-1704971/199699/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1699265. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C13H16O2 trans product ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 O 16 B16 15 A15 14 D14 0 O 16 B17 15 A16 14 D15 0 C 18 B18 16 A17 15 D16 0 C 19 B19 18 A18 16 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 16 D21 0 H 19 B24 18 A23 16 D22 0 H 15 B25 14 A24 13 D23 0 H 14 B26 13 A25 1 D24 0 H 13 B27 1 A26 2 D25 0 H 13 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.51452 B2 1.3452 B3 1.3421 B4 1.3417 B5 1.3415 B6 1.34523 B7 1.10338 B8 1.10391 B9 1.10373 B10 1.10393 B11 1.10336 B12 1.5358 B13 1.51008 B14 1.34432 B15 1.3608 B16 1.21141 B17 1.37472 B18 1.41538 B19 1.53423 B20 1.11467 B21 1.11454 B22 1.11487 B23 1.11801 B24 1.11778 B25 1.10408 B26 1.10458 B27 1.11592 B28 1.11348 B29 1.11517 B30 1.11562 A1 120.73134 A2 120.92684 A3 119.99107 A4 119.67316 A5 118.48695 A6 119.90949 A7 120.04928 A8 120.15423 A9 119.97348 A10 119.22114 A11 110.7715 A12 111.34713 A13 128.70677 A14 126.39187 A15 121.24154 A16 119.53044 A17 117.53716 A18 108.74937 A19 111.0914 A20 111.07196 A21 110.88762 A22 109.2673 A23 109.31941 A24 117.57911 A25 114.5615 A26 109.93106 A27 110.58774 A28 109.93852 A29 109.93808 D1 -179.74069 D2 0.0296 D3 0.01665 D4 -0.09835 D5 -179.66282 D6 -179.94447 D7 179.90142 D8 -179.86213 D9 -179.7478 D10 87.42708 D11 179.2183 D12 -86.50145 D13 178.75875 D14 0.80074 D15 -179.84851 D16 -178.84254 D17 178.87746 D18 -59.39075 D19 60.81353 D20 -179.26962 D21 -61.18847 D22 59.0694 D23 -1.56499 D24 91.96156 D25 -60.42152 D26 55.08142 D27 -150.4751 D28 -34.3007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,13) 1.5358 estimate D2E/DX2 ! ! R3 R(1,30) 1.1152 estimate D2E/DX2 ! ! R4 R(1,31) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.3452 estimate D2E/DX2 ! ! R6 R(2,7) 1.3452 estimate D2E/DX2 ! ! R7 R(3,4) 1.3421 estimate D2E/DX2 ! ! R8 R(3,12) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3417 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3415 estimate D2E/DX2 ! ! R12 R(5,10) 1.1037 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1034 estimate D2E/DX2 ! ! R16 R(13,14) 1.5101 estimate D2E/DX2 ! ! R17 R(13,28) 1.1159 estimate D2E/DX2 ! ! R18 R(13,29) 1.1135 estimate D2E/DX2 ! ! R19 R(14,15) 1.3443 estimate D2E/DX2 ! ! R20 R(14,27) 1.1046 estimate D2E/DX2 ! ! R21 R(15,16) 1.3608 estimate D2E/DX2 ! ! R22 R(15,26) 1.1041 estimate D2E/DX2 ! ! R23 R(16,17) 1.2114 estimate D2E/DX2 ! ! R24 R(16,18) 1.3747 estimate D2E/DX2 ! ! R25 R(18,19) 1.4154 estimate D2E/DX2 ! ! R26 R(19,20) 1.5342 estimate D2E/DX2 ! ! R27 R(19,24) 1.118 estimate D2E/DX2 ! ! R28 R(19,25) 1.1178 estimate D2E/DX2 ! ! R29 R(20,21) 1.1147 estimate D2E/DX2 ! ! R30 R(20,22) 1.1145 estimate D2E/DX2 ! ! R31 R(20,23) 1.1149 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.7715 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.9385 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.9381 estimate D2E/DX2 ! ! A4 A(13,1,30) 110.2496 estimate D2E/DX2 ! ! A5 A(13,1,31) 109.9559 estimate D2E/DX2 ! ! A6 A(30,1,31) 105.8741 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7313 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7807 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.487 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9268 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.8516 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.2211 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9911 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0353 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9735 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6732 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1542 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1725 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0001 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9505 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0493 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9218 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.9095 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1684 estimate D2E/DX2 ! ! A25 A(1,13,14) 111.3471 estimate D2E/DX2 ! ! A26 A(1,13,28) 109.9311 estimate D2E/DX2 ! ! A27 A(1,13,29) 110.5877 estimate D2E/DX2 ! ! A28 A(14,13,28) 108.5705 estimate D2E/DX2 ! ! A29 A(14,13,29) 111.1793 estimate D2E/DX2 ! ! A30 A(28,13,29) 105.0135 estimate D2E/DX2 ! ! A31 A(13,14,15) 128.7068 estimate D2E/DX2 ! ! A32 A(13,14,27) 114.5615 estimate D2E/DX2 ! ! A33 A(15,14,27) 116.7153 estimate D2E/DX2 ! ! A34 A(14,15,16) 126.3919 estimate D2E/DX2 ! ! A35 A(14,15,26) 117.5791 estimate D2E/DX2 ! ! A36 A(16,15,26) 116.0283 estimate D2E/DX2 ! ! A37 A(15,16,17) 121.2415 estimate D2E/DX2 ! ! A38 A(15,16,18) 119.5304 estimate D2E/DX2 ! ! A39 A(17,16,18) 119.2249 estimate D2E/DX2 ! ! A40 A(16,18,19) 117.5372 estimate D2E/DX2 ! ! A41 A(18,19,20) 108.7494 estimate D2E/DX2 ! ! A42 A(18,19,24) 109.2673 estimate D2E/DX2 ! ! A43 A(18,19,25) 109.3194 estimate D2E/DX2 ! ! A44 A(20,19,24) 109.8764 estimate D2E/DX2 ! ! A45 A(20,19,25) 109.7472 estimate D2E/DX2 ! ! A46 A(24,19,25) 109.8596 estimate D2E/DX2 ! ! A47 A(19,20,21) 111.0914 estimate D2E/DX2 ! ! A48 A(19,20,22) 111.072 estimate D2E/DX2 ! ! A49 A(19,20,23) 110.8876 estimate D2E/DX2 ! ! A50 A(21,20,22) 107.9755 estimate D2E/DX2 ! ! A51 A(21,20,23) 107.8152 estimate D2E/DX2 ! ! A52 A(22,20,23) 107.8555 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 87.4271 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -92.207 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -150.4751 estimate D2E/DX2 ! ! D4 D(30,1,2,7) 29.8908 estimate D2E/DX2 ! ! D5 D(31,1,2,3) -34.3007 estimate D2E/DX2 ! ! D6 D(31,1,2,7) 146.0652 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 179.2183 estimate D2E/DX2 ! ! D8 D(2,1,13,28) -60.4215 estimate D2E/DX2 ! ! D9 D(2,1,13,29) 55.0814 estimate D2E/DX2 ! ! D10 D(30,1,13,14) 57.3026 estimate D2E/DX2 ! ! D11 D(30,1,13,28) 177.6628 estimate D2E/DX2 ! ! D12 D(30,1,13,29) -66.8343 estimate D2E/DX2 ! ! D13 D(31,1,13,14) -59.0644 estimate D2E/DX2 ! ! D14 D(31,1,13,28) 61.2958 estimate D2E/DX2 ! ! D15 D(31,1,13,29) 176.7988 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.7407 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 0.0353 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -0.0983 estimate D2E/DX2 ! ! D19 D(7,2,3,12) 179.6777 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.7654 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.0207 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 0.1232 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.6628 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.0296 estimate D2E/DX2 ! ! D25 D(2,3,4,11) 179.9083 estimate D2E/DX2 ! ! D26 D(12,3,4,5) -179.7478 estimate D2E/DX2 ! ! D27 D(12,3,4,11) 0.1309 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0166 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 179.9014 estimate D2E/DX2 ! ! D30 D(11,4,5,6) -179.8621 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 0.0226 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0079 estimate D2E/DX2 ! ! D33 D(4,5,6,9) 179.8732 estimate D2E/DX2 ! ! D34 D(10,5,6,7) -179.8769 estimate D2E/DX2 ! ! D35 D(10,5,6,9) -0.0116 estimate D2E/DX2 ! ! D36 D(5,6,7,2) -0.0793 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 179.7083 estimate D2E/DX2 ! ! D38 D(9,6,7,2) -179.9445 estimate D2E/DX2 ! ! D39 D(9,6,7,8) -0.1569 estimate D2E/DX2 ! ! D40 D(1,13,14,15) -86.5015 estimate D2E/DX2 ! ! D41 D(1,13,14,27) 91.9616 estimate D2E/DX2 ! ! D42 D(28,13,14,15) 152.34 estimate D2E/DX2 ! ! D43 D(28,13,14,27) -29.197 estimate D2E/DX2 ! ! D44 D(29,13,14,15) 37.3005 estimate D2E/DX2 ! ! D45 D(29,13,14,27) -144.2365 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 178.7587 estimate D2E/DX2 ! ! D47 D(13,14,15,26) -1.565 estimate D2E/DX2 ! ! D48 D(27,14,15,16) 0.3237 estimate D2E/DX2 ! ! D49 D(27,14,15,26) 180.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.8007 estimate D2E/DX2 ! ! D51 D(14,15,16,18) -179.8485 estimate D2E/DX2 ! ! D52 D(26,15,16,17) -178.8799 estimate D2E/DX2 ! ! D53 D(26,15,16,18) 0.4708 estimate D2E/DX2 ! ! D54 D(15,16,18,19) -178.8425 estimate D2E/DX2 ! ! D55 D(17,16,18,19) 0.5214 estimate D2E/DX2 ! ! D56 D(16,18,19,20) 178.8775 estimate D2E/DX2 ! ! D57 D(16,18,19,24) -61.1885 estimate D2E/DX2 ! ! D58 D(16,18,19,25) 59.0694 estimate D2E/DX2 ! ! D59 D(18,19,20,21) -59.3907 estimate D2E/DX2 ! ! D60 D(18,19,20,22) 60.8135 estimate D2E/DX2 ! ! D61 D(18,19,20,23) -179.2696 estimate D2E/DX2 ! ! D62 D(24,19,20,21) -178.9458 estimate D2E/DX2 ! ! D63 D(24,19,20,22) -58.7415 estimate D2E/DX2 ! ! D64 D(24,19,20,23) 61.1753 estimate D2E/DX2 ! ! D65 D(25,19,20,21) 60.151 estimate D2E/DX2 ! ! D66 D(25,19,20,22) -179.6448 estimate D2E/DX2 ! ! D67 D(25,19,20,23) -59.7279 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 160 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514521 3 6 0 1.156293 0.000000 2.201933 4 6 0 1.160879 -0.005211 3.544015 5 6 0 0.001134 -0.011117 4.218631 6 6 0 -1.158988 -0.012117 3.545037 7 6 0 -1.155709 -0.007381 2.202949 8 1 0 -2.117826 -0.013180 1.662808 9 1 0 -2.115863 -0.019085 4.095458 10 1 0 0.001766 -0.017054 5.322343 11 1 0 2.118456 -0.006662 4.093302 12 1 0 2.117394 0.000590 1.660004 13 6 0 0.064462 -1.434528 -0.544659 14 6 0 0.045976 -1.450592 -2.054540 15 6 0 -1.013221 -1.447662 -2.882366 16 6 0 -0.974802 -1.439017 -4.242597 17 8 0 0.078194 -1.447455 -4.841466 18 8 0 -2.151330 -1.433912 -4.953659 19 6 0 -2.062328 -1.450312 -6.366144 20 6 0 -3.481202 -1.469626 -6.949482 21 1 0 -4.045853 -2.365441 -6.601385 22 1 0 -4.052505 -0.562765 -6.643841 23 1 0 -3.452576 -1.496200 -8.063667 24 1 0 -1.521429 -0.535159 -6.712358 25 1 0 -1.507889 -2.364866 -6.691149 26 1 0 -2.018578 -1.458228 -2.426139 27 1 0 1.044794 -1.439897 -2.526086 28 1 0 1.000114 -1.932354 -0.195385 29 1 0 -0.763452 -2.050015 -0.125634 30 1 0 -0.912189 0.516615 -0.380285 31 1 0 0.866363 0.591008 -0.380430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514521 0.000000 3 C 2.487071 1.345195 0.000000 4 C 3.729304 2.338058 1.342100 0.000000 5 C 4.218646 2.704134 2.324132 1.341697 0.000000 6 C 3.729704 2.338033 2.676677 2.319877 1.341496 7 C 2.487710 1.345233 2.312014 2.676760 2.324064 8 H 2.692637 2.123052 3.318236 3.780068 3.319975 9 H 4.609774 3.337436 3.780583 3.322848 2.120592 10 H 5.322370 3.807861 3.327188 2.122765 1.103728 11 H 4.609015 3.337366 2.122046 1.103935 2.121033 12 H 2.690534 2.122386 1.103359 2.112925 3.320432 13 C 1.535799 2.510428 3.285382 4.467923 4.971825 14 C 2.515446 3.852859 4.631909 5.888630 6.436364 15 C 3.380884 4.738666 5.714247 6.935831 7.315514 16 C 4.584827 6.013768 6.938609 8.200504 8.636187 17 O 5.053814 6.519188 7.270962 8.577212 9.173569 18 O 5.587760 6.965750 8.012426 9.231597 9.528292 19 C 6.847217 8.274145 9.266869 10.520866 10.879642 20 C 7.910365 9.269191 10.364099 11.567494 11.789006 21 H 8.095833 9.371881 10.495524 11.645166 11.789558 22 H 7.802572 9.126794 10.280856 11.457864 11.607308 23 H 8.898406 10.290801 11.351777 12.579559 12.844782 24 H 6.903397 8.383476 9.323153 10.614557 11.048952 25 H 7.255191 8.671755 9.580050 10.837384 11.262352 26 H 3.476671 4.661533 5.798732 6.918306 7.094106 27 H 3.089661 4.414906 4.943672 6.238423 6.972936 28 H 2.184581 2.767308 3.083101 4.209850 4.916569 29 H 2.191165 2.734141 3.647678 4.620671 4.859458 30 H 1.115167 2.165472 3.348636 4.468786 4.718335 31 H 1.115617 2.165806 2.664948 3.980388 4.718320 6 7 8 9 10 6 C 0.000000 7 C 1.342101 0.000000 8 H 2.112383 1.103384 0.000000 9 H 1.103912 2.122175 2.432659 0.000000 10 H 2.122778 3.327230 4.229052 2.447366 0.000000 11 H 3.322990 3.780687 4.883998 4.234337 2.447657 12 H 3.779972 3.317839 4.235244 4.883880 4.229529 13 C 4.499522 3.327899 3.414019 5.318645 6.036131 14 C 5.905626 4.653291 4.535071 6.674222 7.515011 15 C 6.587378 5.287262 4.892494 7.207405 8.390118 16 C 7.919420 6.605101 6.181692 8.534717 9.719245 17 O 8.597921 7.295211 7.013218 9.312505 10.264253 18 O 8.673759 7.365004 6.767366 9.159122 10.594316 19 C 10.055642 8.736896 8.156745 10.559185 11.955560 20 C 10.846748 9.555787 8.840337 11.223142 12.838953 21 H 10.808423 9.561886 8.806094 11.119923 12.809114 22 H 10.606078 9.325533 8.546662 10.926057 12.646124 23 H 11.925815 10.625233 9.929009 12.321242 13.903439 24 H 10.277115 8.938400 8.412583 10.836447 12.141770 25 H 10.508885 9.207971 8.700060 11.055461 12.333501 26 H 6.203635 4.927267 4.337914 6.679209 8.136200 27 H 6.614661 5.409074 5.439165 7.473507 8.044266 28 H 4.726498 3.755675 4.105808 5.637485 5.925402 29 H 4.217026 3.122261 3.030107 4.875583 5.865061 30 H 3.968453 2.647068 2.430735 4.665628 5.800007 31 H 4.458150 3.334770 3.666776 5.412898 5.799904 11 12 13 14 15 11 H 0.000000 12 H 2.433309 0.000000 13 C 5.269571 3.336860 0.000000 14 C 6.646508 4.493834 1.510080 0.000000 15 C 7.780992 5.703623 2.574189 1.344323 0.000000 16 C 9.005948 6.817246 3.841202 2.414479 1.360800 17 O 9.277318 6.965937 4.296849 2.787114 2.242601 18 O 10.105228 8.001271 4.934472 3.637763 2.363416 19 C 11.356192 9.164837 6.197836 4.799465 3.638315 20 C 12.467538 10.374443 7.320842 6.033391 4.757399 21 H 12.567373 10.575172 7.378700 6.184966 4.885721 22 H 12.396623 10.360447 7.410089 6.216709 4.916196 23 H 13.455372 11.305518 8.301135 6.953528 5.727014 24 H 11.414481 9.144644 6.431518 4.999004 3.969858 25 H 11.619634 9.406371 6.412266 4.974790 3.948770 26 H 7.856539 5.994246 2.807060 2.097744 1.104082 27 H 6.857347 4.555087 2.210686 1.104584 2.088642 28 H 4.832371 2.902939 1.115916 2.144513 3.392391 29 H 5.502737 3.961409 1.113485 2.176043 2.832805 30 H 5.428776 3.688826 2.188111 2.755198 3.182610 31 H 4.683933 2.465167 2.184677 2.764743 3.734795 16 17 18 19 20 16 C 0.000000 17 O 1.211411 0.000000 18 O 1.374720 2.232386 0.000000 19 C 2.385853 2.628019 1.415381 0.000000 20 C 3.689202 4.136850 2.398571 1.534230 0.000000 21 H 3.981645 4.576874 2.678052 2.197082 1.114668 22 H 4.000757 4.592811 2.688881 2.196739 1.114541 23 H 4.554472 4.780303 3.371835 2.194649 1.114870 24 H 2.686165 2.625132 2.073055 1.118008 2.184072 25 H 2.671476 2.603580 2.073538 1.117783 2.182236 26 H 2.095079 3.198496 2.531121 3.940255 4.753949 27 H 2.650505 2.509055 4.013522 4.939672 6.328662 28 H 4.530298 4.761422 5.728981 6.905736 8.118753 29 H 4.167417 4.828097 5.061187 6.402396 7.368033 30 H 4.329650 4.973989 5.124040 6.404852 7.327983 31 H 4.735738 4.967633 5.841335 6.969432 8.142479 21 22 23 24 25 21 H 0.000000 22 H 1.803188 0.000000 23 H 1.801618 1.801977 0.000000 24 H 3.120090 2.532154 2.545381 0.000000 25 H 2.539550 3.118474 2.533811 1.829880 0.000000 26 H 4.729223 4.767360 5.817174 4.412583 4.390114 27 H 6.586302 6.611182 7.134026 4.992888 4.971872 28 H 8.166161 8.305861 9.051329 7.126098 6.976539 29 H 7.266979 7.450960 8.399432 6.801048 6.615081 30 H 7.538447 7.089343 8.339026 6.447678 6.963103 31 H 8.459948 8.047159 9.057693 6.860256 7.362026 26 27 28 29 30 26 H 0.000000 27 H 3.065057 0.000000 28 H 3.783327 2.382578 0.000000 29 H 2.686610 3.066621 1.768863 0.000000 30 H 3.051167 3.501741 3.112643 2.583517 0.000000 31 H 4.087441 2.959772 2.533671 3.113875 1.780107 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485529 -0.301931 0.622824 2 6 0 -2.939055 0.018905 0.343360 3 6 0 -3.866747 -0.955054 0.324913 4 6 0 -5.155015 -0.675879 0.072600 5 6 0 -5.532759 0.589170 -0.166381 6 6 0 -4.617282 1.569629 -0.151821 7 6 0 -3.330756 1.282776 0.100767 8 1 0 -2.588481 2.099152 0.104568 9 1 0 -4.922678 2.611799 -0.349906 10 1 0 -6.591224 0.821580 -0.375790 11 1 0 -5.903863 -1.486884 0.059591 12 1 0 -3.569468 -2.000363 0.515587 13 6 0 -0.749933 -0.670134 -0.674097 14 6 0 0.705975 -0.974220 -0.412937 15 6 0 1.745460 -0.123630 -0.356612 16 6 0 3.040633 -0.447834 -0.093559 17 8 0 3.372698 -1.595380 0.107404 18 8 0 3.994903 0.541385 -0.067651 19 6 0 5.332480 0.153811 0.185284 20 6 0 6.224209 1.401498 0.141016 21 1 0 6.163246 1.903058 -0.852567 22 1 0 5.919259 2.139778 0.918286 23 1 0 7.291108 1.134225 0.323294 24 1 0 5.394069 -0.321785 1.195213 25 1 0 5.661144 -0.573262 -0.597520 26 1 0 1.542271 0.945050 -0.545381 27 1 0 0.925361 -2.039797 -0.221830 28 1 0 -1.222916 -1.568165 -1.137880 29 1 0 -0.862475 0.138565 -1.431189 30 1 0 -0.991206 0.569307 1.112912 31 1 0 -1.415050 -1.142930 1.352450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2372265 0.1610710 0.1528898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 882.1560357783 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.18D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.634662392 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16186 -19.09555 -10.28893 -10.23019 -10.20665 Alpha occ. eigenvalues -- -10.19575 -10.19098 -10.18146 -10.17587 -10.17419 Alpha occ. eigenvalues -- -10.16892 -10.16881 -10.16755 -10.16751 -10.16661 Alpha occ. eigenvalues -- -1.10177 -1.01283 -0.89432 -0.83316 -0.79989 Alpha occ. eigenvalues -- -0.77012 -0.76602 -0.74280 -0.68181 -0.64138 Alpha occ. eigenvalues -- -0.61991 -0.59888 -0.58740 -0.54935 -0.53213 Alpha occ. eigenvalues -- -0.52944 -0.49209 -0.48850 -0.47386 -0.45709 Alpha occ. eigenvalues -- -0.44371 -0.43987 -0.43020 -0.42846 -0.42002 Alpha occ. eigenvalues -- -0.40835 -0.40567 -0.39256 -0.38366 -0.37525 Alpha occ. eigenvalues -- -0.36543 -0.35525 -0.34520 -0.34445 -0.34003 Alpha occ. eigenvalues -- -0.29985 -0.27945 -0.27270 -0.27052 -0.26146 Alpha virt. eigenvalues -- -0.06750 -0.01170 -0.01112 -0.00417 0.00674 Alpha virt. eigenvalues -- 0.00981 0.01464 0.01991 0.02960 0.03298 Alpha virt. eigenvalues -- 0.03909 0.03965 0.04260 0.05048 0.05542 Alpha virt. eigenvalues -- 0.05920 0.06183 0.06780 0.07533 0.07943 Alpha virt. eigenvalues -- 0.08175 0.08311 0.08567 0.09450 0.09902 Alpha virt. eigenvalues -- 0.10386 0.10776 0.11478 0.11839 0.12035 Alpha virt. eigenvalues -- 0.12535 0.12993 0.13318 0.13683 0.14057 Alpha virt. eigenvalues -- 0.14433 0.15042 0.15346 0.15771 0.16284 Alpha virt. eigenvalues -- 0.16445 0.16796 0.17011 0.17604 0.17729 Alpha virt. eigenvalues -- 0.18268 0.18853 0.19030 0.19397 0.19789 Alpha virt. eigenvalues -- 0.19998 0.20194 0.20643 0.20847 0.21161 Alpha virt. eigenvalues -- 0.21722 0.22221 0.22621 0.22841 0.22957 Alpha virt. eigenvalues -- 0.23510 0.23633 0.24014 0.24452 0.24770 Alpha virt. eigenvalues -- 0.25128 0.25286 0.25832 0.26439 0.27095 Alpha virt. eigenvalues -- 0.27283 0.27363 0.28555 0.28913 0.29298 Alpha virt. eigenvalues -- 0.29945 0.30233 0.31628 0.32124 0.32783 Alpha virt. eigenvalues -- 0.33515 0.33980 0.34033 0.34389 0.35498 Alpha virt. eigenvalues -- 0.35880 0.36489 0.37281 0.37558 0.38083 Alpha virt. eigenvalues -- 0.39715 0.40436 0.41359 0.42716 0.44143 Alpha virt. eigenvalues -- 0.45817 0.46777 0.47638 0.48275 0.49517 Alpha virt. eigenvalues -- 0.50405 0.50811 0.51324 0.51390 0.52404 Alpha virt. eigenvalues -- 0.52585 0.52948 0.53111 0.53477 0.53866 Alpha virt. eigenvalues -- 0.54829 0.55199 0.55727 0.56284 0.56682 Alpha virt. eigenvalues -- 0.57596 0.58427 0.59036 0.59932 0.60128 Alpha virt. eigenvalues -- 0.60821 0.62043 0.62497 0.63165 0.63855 Alpha virt. eigenvalues -- 0.64516 0.64732 0.65269 0.65861 0.66030 Alpha virt. eigenvalues -- 0.66418 0.66583 0.67351 0.67575 0.68242 Alpha virt. eigenvalues -- 0.68914 0.69384 0.69904 0.70470 0.70977 Alpha virt. eigenvalues -- 0.71278 0.72314 0.72651 0.73283 0.74137 Alpha virt. eigenvalues -- 0.74305 0.75397 0.77196 0.78233 0.78557 Alpha virt. eigenvalues -- 0.78963 0.79599 0.80811 0.81177 0.81884 Alpha virt. eigenvalues -- 0.82789 0.83173 0.83476 0.84323 0.85045 Alpha virt. eigenvalues -- 0.85572 0.85957 0.86551 0.87054 0.87887 Alpha virt. eigenvalues -- 0.89979 0.90700 0.92283 0.92478 0.93540 Alpha virt. eigenvalues -- 0.93731 0.94312 0.96416 0.98696 0.99081 Alpha virt. eigenvalues -- 0.99972 1.01467 1.02734 1.04369 1.06314 Alpha virt. eigenvalues -- 1.07947 1.08682 1.09089 1.10735 1.11142 Alpha virt. eigenvalues -- 1.13110 1.14320 1.15015 1.16444 1.16690 Alpha virt. eigenvalues -- 1.18399 1.19071 1.19646 1.20145 1.21818 Alpha virt. eigenvalues -- 1.22072 1.22645 1.23574 1.24441 1.25799 Alpha virt. eigenvalues -- 1.27982 1.28963 1.30443 1.31555 1.32265 Alpha virt. eigenvalues -- 1.32830 1.34750 1.35255 1.36265 1.37413 Alpha virt. eigenvalues -- 1.38351 1.38566 1.40513 1.40991 1.42338 Alpha virt. eigenvalues -- 1.42710 1.44259 1.46706 1.46864 1.47948 Alpha virt. eigenvalues -- 1.49437 1.51182 1.53777 1.54249 1.55990 Alpha virt. eigenvalues -- 1.56717 1.58109 1.58343 1.60337 1.61117 Alpha virt. eigenvalues -- 1.62868 1.64344 1.65950 1.66855 1.67621 Alpha virt. eigenvalues -- 1.69089 1.70196 1.70934 1.72833 1.74390 Alpha virt. eigenvalues -- 1.76480 1.77596 1.77897 1.78788 1.78939 Alpha virt. eigenvalues -- 1.80387 1.80802 1.84867 1.89985 1.91343 Alpha virt. eigenvalues -- 1.92842 1.93566 2.00134 2.00385 2.01824 Alpha virt. eigenvalues -- 2.03692 2.04465 2.05422 2.11356 2.11506 Alpha virt. eigenvalues -- 2.12975 2.14161 2.15431 2.16595 2.18326 Alpha virt. eigenvalues -- 2.19207 2.21994 2.22213 2.23974 2.24463 Alpha virt. eigenvalues -- 2.25031 2.29434 2.31507 2.33432 2.35740 Alpha virt. eigenvalues -- 2.35824 2.36710 2.37407 2.37660 2.40344 Alpha virt. eigenvalues -- 2.41384 2.44405 2.45836 2.48215 2.50551 Alpha virt. eigenvalues -- 2.53877 2.58409 2.62706 2.66877 2.67213 Alpha virt. eigenvalues -- 2.68666 2.68783 2.69069 2.69555 2.70484 Alpha virt. eigenvalues -- 2.73011 2.73895 2.74515 2.75810 2.76320 Alpha virt. eigenvalues -- 2.77180 2.77641 2.78434 2.79803 2.80271 Alpha virt. eigenvalues -- 2.80493 2.83679 2.85708 2.85796 2.87044 Alpha virt. eigenvalues -- 2.89461 2.89962 2.90679 2.91828 2.95355 Alpha virt. eigenvalues -- 2.97245 2.97818 3.01012 3.03411 3.06789 Alpha virt. eigenvalues -- 3.10362 3.10867 3.12508 3.13464 3.15692 Alpha virt. eigenvalues -- 3.17598 3.18390 3.19610 3.20516 3.21864 Alpha virt. eigenvalues -- 3.22903 3.24082 3.24777 3.26506 3.27613 Alpha virt. eigenvalues -- 3.28749 3.28990 3.29499 3.30742 3.32117 Alpha virt. eigenvalues -- 3.33997 3.34578 3.36651 3.38069 3.39311 Alpha virt. eigenvalues -- 3.40689 3.41375 3.41916 3.42881 3.45866 Alpha virt. eigenvalues -- 3.46356 3.47120 3.48174 3.49263 3.49521 Alpha virt. eigenvalues -- 3.50046 3.51203 3.53744 3.54643 3.56072 Alpha virt. eigenvalues -- 3.56939 3.57555 3.58620 3.59121 3.61500 Alpha virt. eigenvalues -- 3.62770 3.63484 3.64294 3.64538 3.66604 Alpha virt. eigenvalues -- 3.68414 3.69460 3.71090 3.71643 3.72693 Alpha virt. eigenvalues -- 3.74895 3.75731 3.76457 3.77305 3.77737 Alpha virt. eigenvalues -- 3.81018 3.81775 3.85346 3.86131 3.87408 Alpha virt. eigenvalues -- 3.89152 3.90895 3.93201 3.94663 3.96651 Alpha virt. eigenvalues -- 3.97741 3.99340 4.00736 4.03275 4.05713 Alpha virt. eigenvalues -- 4.09866 4.14134 4.14434 4.15780 4.17210 Alpha virt. eigenvalues -- 4.17655 4.20842 4.27274 4.29512 4.38820 Alpha virt. eigenvalues -- 4.42152 4.43358 4.59170 4.60338 4.63871 Alpha virt. eigenvalues -- 4.74883 4.92983 4.93355 4.98178 5.01655 Alpha virt. eigenvalues -- 5.09011 5.34764 5.43594 5.50172 5.87509 Alpha virt. eigenvalues -- 6.12229 6.78823 6.92937 6.96021 7.02421 Alpha virt. eigenvalues -- 7.06311 7.13574 7.24241 7.28607 7.49372 Alpha virt. eigenvalues -- 7.52670 23.60069 23.82776 23.87977 23.92928 Alpha virt. eigenvalues -- 23.97798 24.00948 24.14009 24.16098 24.16335 Alpha virt. eigenvalues -- 24.18526 24.19944 24.24737 24.33656 50.01380 Alpha virt. eigenvalues -- 50.05865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.045680 -2.157868 0.367791 -0.310016 0.098731 -0.445296 2 C -2.157868 7.568405 -0.486027 0.673737 -0.592977 0.747374 3 C 0.367791 -0.486027 6.887533 -0.534556 0.314873 -0.607093 4 C -0.310016 0.673737 -0.534556 5.947598 0.157762 0.505096 5 C 0.098731 -0.592977 0.314873 0.157762 5.207279 0.147437 6 C -0.445296 0.747374 -0.607093 0.505096 0.147437 5.954159 7 C 0.674398 -0.870024 -0.194297 -0.527386 0.340459 -0.474577 8 H -0.011550 -0.056785 0.052148 -0.017426 0.033849 -0.063593 9 H -0.001778 0.029074 -0.018394 0.034059 -0.077701 0.438687 10 H 0.000343 -0.012124 0.039751 -0.090102 0.442864 -0.089067 11 H -0.001460 0.029474 -0.061045 0.434434 -0.080611 0.035591 12 H -0.011259 -0.059652 0.407032 -0.073307 0.033120 -0.015804 13 C -1.252414 0.621896 0.117468 -0.047072 0.021416 0.063262 14 C 0.822810 -0.327782 -0.152553 0.063973 -0.014213 -0.009614 15 C -0.187059 0.170067 0.011771 -0.017250 0.000498 0.014993 16 C 0.142588 -0.041288 0.014394 0.006465 -0.000457 -0.014047 17 O 0.002981 -0.003692 0.000859 0.000043 0.000002 -0.000092 18 O -0.000405 -0.000584 0.000158 0.000001 -0.000000 -0.000013 19 C 0.002879 -0.000493 0.000285 0.000044 -0.000005 -0.000182 20 C -0.000035 -0.000048 -0.000084 -0.000001 -0.000000 0.000037 21 H -0.000002 0.000002 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000018 -0.000000 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000040 -0.000018 -0.000002 0.000000 -0.000000 0.000000 25 H 0.000032 0.000010 -0.000001 -0.000000 0.000000 0.000000 26 H 0.011600 -0.000922 0.000665 -0.000044 0.000020 -0.000527 27 H 0.014043 -0.014213 0.004182 -0.000068 0.000098 -0.000411 28 H -0.047397 0.005810 -0.023189 -0.012133 0.001029 -0.000711 29 H -0.053911 0.001535 0.041355 -0.000815 0.002011 -0.007843 30 H 0.509425 -0.140387 0.031009 -0.006470 0.001417 0.007772 31 H 0.523809 -0.146796 0.007783 -0.007881 0.003904 -0.010457 7 8 9 10 11 12 1 C 0.674398 -0.011550 -0.001778 0.000343 -0.001460 -0.011259 2 C -0.870024 -0.056785 0.029074 -0.012124 0.029474 -0.059652 3 C -0.194297 0.052148 -0.018394 0.039751 -0.061045 0.407032 4 C -0.527386 -0.017426 0.034059 -0.090102 0.434434 -0.073307 5 C 0.340459 0.033849 -0.077701 0.442864 -0.080611 0.033120 6 C -0.474577 -0.063593 0.438687 -0.089067 0.035591 -0.015804 7 C 6.954385 0.395849 -0.069032 0.043970 -0.021513 0.051090 8 H 0.395849 0.600544 -0.008822 -0.000503 0.000129 -0.000479 9 H -0.069032 -0.008822 0.603949 -0.008255 -0.000470 0.000129 10 H 0.043970 -0.000503 -0.008255 0.605668 -0.008232 -0.000506 11 H -0.021513 0.000129 -0.000470 -0.008232 0.603699 -0.008689 12 H 0.051090 -0.000479 0.000129 -0.000506 -0.008689 0.600010 13 C -0.059442 0.004097 0.000393 -0.000454 0.000502 0.008010 14 C 0.102262 -0.005402 -0.000264 0.000016 -0.000378 -0.007297 15 C -0.025940 -0.000016 0.000015 -0.000002 0.000028 0.000315 16 C -0.030900 0.000080 -0.000009 -0.000000 -0.000004 -0.000334 17 O -0.000831 0.000000 0.000000 0.000000 0.000000 -0.000000 18 O -0.000262 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000841 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 20 C 0.000217 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.002379 0.000034 0.000000 -0.000000 0.000000 0.000001 27 H -0.001671 0.000006 0.000000 -0.000000 0.000000 0.000058 28 H 0.029824 0.000095 -0.000001 -0.000000 0.000027 0.000437 29 H -0.025882 0.000354 0.000027 -0.000001 0.000000 0.000104 30 H -0.020686 0.003421 -0.000036 -0.000004 0.000026 0.000134 31 H 0.030826 0.000089 0.000026 -0.000004 -0.000028 0.002828 13 14 15 16 17 18 1 C -1.252414 0.822810 -0.187059 0.142588 0.002981 -0.000405 2 C 0.621896 -0.327782 0.170067 -0.041288 -0.003692 -0.000584 3 C 0.117468 -0.152553 0.011771 0.014394 0.000859 0.000158 4 C -0.047072 0.063973 -0.017250 0.006465 0.000043 0.000001 5 C 0.021416 -0.014213 0.000498 -0.000457 0.000002 -0.000000 6 C 0.063262 -0.009614 0.014993 -0.014047 -0.000092 -0.000013 7 C -0.059442 0.102262 -0.025940 -0.030900 -0.000831 -0.000262 8 H 0.004097 -0.005402 -0.000016 0.000080 0.000000 0.000000 9 H 0.000393 -0.000264 0.000015 -0.000009 0.000000 -0.000000 10 H -0.000454 0.000016 -0.000002 -0.000000 0.000000 0.000000 11 H 0.000502 -0.000378 0.000028 -0.000004 0.000000 -0.000000 12 H 0.008010 -0.007297 0.000315 -0.000334 -0.000000 -0.000000 13 C 8.799472 -2.564710 0.540195 -0.610512 0.065980 0.001460 14 C -2.564710 7.497764 -0.451187 0.635580 -0.025886 0.052692 15 C 0.540195 -0.451187 9.411164 -3.286242 0.209581 -0.264137 16 C -0.610512 0.635580 -3.286242 8.040400 0.158007 0.362186 17 O 0.065980 -0.025886 0.209581 0.158007 8.260693 -0.090138 18 O 0.001460 0.052692 -0.264137 0.362186 -0.090138 8.376640 19 C -0.016134 0.012318 -0.445838 0.179018 -0.111856 0.107661 20 C 0.001086 0.001895 0.012285 0.055205 0.011844 -0.028182 21 H -0.000131 -0.000589 -0.003907 -0.002888 -0.000269 -0.001579 22 H -0.000071 -0.000589 0.000613 -0.007361 -0.000235 -0.001295 23 H 0.000005 -0.000010 0.003463 0.004595 0.000423 0.010764 24 H -0.001574 -0.003902 0.000694 -0.014577 -0.002020 -0.040297 25 H -0.000327 -0.005947 0.021014 -0.025851 -0.001236 -0.040275 26 H -0.044409 -0.028952 0.228937 0.131684 0.003462 0.006258 27 H -0.106589 0.455898 -0.106617 0.074889 0.001486 -0.000466 28 H 0.467272 -0.076206 0.002048 0.004015 0.000059 0.000029 29 H 0.499833 -0.126660 0.017249 -0.007749 -0.000056 -0.000081 30 H -0.049944 -0.000876 0.015708 -0.010024 -0.000063 -0.000029 31 H -0.055486 -0.012286 0.007834 -0.003392 -0.000027 -0.000006 19 20 21 22 23 24 1 C 0.002879 -0.000035 -0.000002 0.000018 -0.000001 0.000040 2 C -0.000493 -0.000048 0.000002 -0.000000 -0.000000 -0.000018 3 C 0.000285 -0.000084 0.000000 -0.000000 -0.000000 -0.000002 4 C 0.000044 -0.000001 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 C -0.000182 0.000037 -0.000000 0.000000 0.000000 0.000000 7 C -0.000841 0.000217 -0.000001 0.000001 0.000000 0.000005 8 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C -0.016134 0.001086 -0.000131 -0.000071 0.000005 -0.001574 14 C 0.012318 0.001895 -0.000589 -0.000589 -0.000010 -0.003902 15 C -0.445838 0.012285 -0.003907 0.000613 0.003463 0.000694 16 C 0.179018 0.055205 -0.002888 -0.007361 0.004595 -0.014577 17 O -0.111856 0.011844 -0.000269 -0.000235 0.000423 -0.002020 18 O 0.107661 -0.028182 -0.001579 -0.001295 0.010764 -0.040297 19 C 5.294111 0.034379 -0.027957 -0.026675 -0.054750 0.444273 20 C 0.034379 5.274828 0.410730 0.409162 0.411730 -0.040725 21 H -0.027957 0.410730 0.562675 -0.031872 -0.027659 0.006785 22 H -0.026675 0.409162 -0.031872 0.563304 -0.027773 -0.007568 23 H -0.054750 0.411730 -0.027659 -0.027773 0.557715 -0.002956 24 H 0.444273 -0.040725 0.006785 -0.007568 -0.002956 0.575516 25 H 0.441750 -0.045820 -0.007153 0.006738 -0.003295 -0.039817 26 H 0.010305 -0.001104 -0.000003 0.000011 -0.000000 0.000076 27 H 0.001941 -0.000101 0.000000 0.000000 -0.000000 0.000005 28 H 0.000090 0.000001 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000073 -0.000012 0.000000 -0.000000 0.000000 0.000000 30 H -0.000086 0.000020 -0.000000 -0.000000 -0.000000 0.000000 31 H -0.000032 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000032 0.011600 0.014043 -0.047397 -0.053911 0.509425 2 C 0.000010 -0.000922 -0.014213 0.005810 0.001535 -0.140387 3 C -0.000001 0.000665 0.004182 -0.023189 0.041355 0.031009 4 C -0.000000 -0.000044 -0.000068 -0.012133 -0.000815 -0.006470 5 C 0.000000 0.000020 0.000098 0.001029 0.002011 0.001417 6 C 0.000000 -0.000527 -0.000411 -0.000711 -0.007843 0.007772 7 C 0.000003 -0.002379 -0.001671 0.029824 -0.025882 -0.020686 8 H 0.000000 0.000034 0.000006 0.000095 0.000354 0.003421 9 H 0.000000 0.000000 0.000000 -0.000001 0.000027 -0.000036 10 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000004 11 H 0.000000 0.000000 0.000000 0.000027 0.000000 0.000026 12 H 0.000000 0.000001 0.000058 0.000437 0.000104 0.000134 13 C -0.000327 -0.044409 -0.106589 0.467272 0.499833 -0.049944 14 C -0.005947 -0.028952 0.455898 -0.076206 -0.126660 -0.000876 15 C 0.021014 0.228937 -0.106617 0.002048 0.017249 0.015708 16 C -0.025851 0.131684 0.074889 0.004015 -0.007749 -0.010024 17 O -0.001236 0.003462 0.001486 0.000059 -0.000056 -0.000063 18 O -0.040275 0.006258 -0.000466 0.000029 -0.000081 -0.000029 19 C 0.441750 0.010305 0.001941 0.000090 -0.000073 -0.000086 20 C -0.045820 -0.001104 -0.000101 0.000001 -0.000012 0.000020 21 H -0.007153 -0.000003 0.000000 0.000000 0.000000 -0.000000 22 H 0.006738 0.000011 0.000000 -0.000000 -0.000000 -0.000000 23 H -0.003295 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.039817 0.000076 0.000005 0.000000 0.000000 0.000000 25 H 0.573314 0.000074 0.000025 -0.000000 -0.000000 0.000000 26 H 0.000074 0.585426 0.008011 -0.000117 0.003747 0.000028 27 H 0.000025 0.008011 0.544509 -0.007855 0.005867 -0.000119 28 H -0.000000 -0.000117 -0.007855 0.569169 -0.038513 0.007649 29 H -0.000000 0.003747 0.005867 -0.038513 0.556785 -0.006325 30 H 0.000000 0.000028 -0.000119 0.007649 -0.006325 0.567675 31 H -0.000000 0.000028 0.001343 -0.007656 0.007402 -0.035051 31 1 C 0.523809 2 C -0.146796 3 C 0.007783 4 C -0.007881 5 C 0.003904 6 C -0.010457 7 C 0.030826 8 H 0.000089 9 H 0.000026 10 H -0.000004 11 H -0.000028 12 H 0.002828 13 C -0.055486 14 C -0.012286 15 C 0.007834 16 C -0.003392 17 O -0.000027 18 O -0.000006 19 C -0.000032 20 C 0.000000 21 H 0.000000 22 H -0.000000 23 H 0.000000 24 H -0.000000 25 H -0.000000 26 H 0.000028 27 H 0.001343 28 H -0.007656 29 H 0.007402 30 H -0.035051 31 H 0.566523 Mulliken charges: 1 1 C -0.736717 2 C 1.064297 3 C -0.221814 4 C -0.178685 5 C -0.040806 6 C -0.175082 7 C -0.297626 8 H 0.073879 9 H 0.078403 10 H 0.076643 11 H 0.078520 12 H 0.074059 13 C -0.403077 14 C 0.170096 15 C 0.119722 16 C 0.246528 17 O -0.479019 18 O -0.450103 19 C 0.155867 20 C -0.507307 21 H 0.123818 22 H 0.123593 23 H 0.127751 24 H 0.126061 25 H 0.126763 26 H 0.088090 27 H 0.125748 28 H 0.126227 29 H 0.131651 30 H 0.125814 31 H 0.126708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.484194 2 C 1.064297 3 C -0.147755 4 C -0.100166 5 C 0.035837 6 C -0.096680 7 C -0.223747 13 C -0.145199 14 C 0.295844 15 C 0.207812 16 C 0.246528 17 O -0.479019 18 O -0.450103 19 C 0.408690 20 C -0.132145 Electronic spatial extent (au): = 6800.7633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4283 Y= 1.3375 Z= -0.2888 Tot= 1.9779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0727 YY= -91.0715 ZZ= -92.7400 XY= 7.5883 XZ= 1.4479 YZ= -0.0997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8887 YY= -2.1101 ZZ= -3.7786 XY= 7.5883 XZ= 1.4479 YZ= -0.0997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.8155 YYY= 5.0403 ZZZ= 0.9448 XYY= -22.6157 XXY= 24.0319 XXZ= -5.8096 XZZ= 27.3352 YZZ= -2.0655 YYZ= -1.6364 XYZ= 6.6938 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7630.3167 YYYY= -648.5759 ZZZZ= -202.4715 XXXY= 90.0713 XXXZ= 85.1918 YYYX= 13.5320 YYYZ= -3.0680 ZZZX= 5.1691 ZZZY= -1.4577 XXYY= -1543.0492 XXZZ= -1503.6074 YYZZ= -145.5694 XXYZ= -10.6217 YYXZ= 1.6673 ZZXY= 4.2248 N-N= 8.821560357783D+02 E-N=-3.291244717945D+03 KE= 6.534604954982D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121801 0.013475633 -0.002509862 2 6 0.000317069 0.005156551 -0.054187338 3 6 0.055684575 -0.000411560 -0.029087575 4 6 0.055642738 -0.000719735 0.031902013 5 6 0.000141310 -0.000273747 0.066202468 6 6 -0.055515628 -0.001012805 0.032112490 7 6 -0.055788905 -0.000777505 -0.029374247 8 1 0.009403192 0.000749219 0.004223380 9 1 0.009915443 0.000246823 -0.006137104 10 1 -0.000019219 0.000293125 -0.011618745 11 1 -0.009964554 0.000211561 -0.006081586 12 1 -0.009259866 0.000734329 0.004355693 13 6 -0.003651025 -0.017052747 -0.005644786 14 6 0.016172455 -0.002177180 -0.012098422 15 6 -0.039946344 -0.000900516 0.104505965 16 6 0.020454422 -0.000358176 -0.097772378 17 8 0.013860921 0.000409884 -0.013634041 18 8 -0.006329928 0.000154685 0.034460725 19 6 0.005649144 -0.000354756 -0.024377878 20 6 -0.008888109 0.000164291 0.001590329 21 1 0.007219656 0.010965696 -0.004006355 22 1 0.007090889 -0.011097483 -0.003501802 23 1 0.002163838 0.000433420 0.014158798 24 1 -0.003725502 -0.015099055 0.004090952 25 1 -0.003773736 0.015070443 0.003978883 26 1 0.007725672 -0.000361005 -0.002551466 27 1 -0.010412447 0.001116453 0.002234821 28 1 -0.010415210 0.007887348 -0.004131587 29 1 0.005687354 0.009584996 -0.005163067 30 1 0.010220066 -0.008181588 0.004014435 31 1 -0.009536465 -0.007876598 0.004047287 ------------------------------------------------------------------- Cartesian Forces: Max 0.104505965 RMS 0.023608537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085929979 RMS 0.014372429 Search for a local minimum. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00313 0.00574 0.00633 0.01488 Eigenvalues --- 0.01530 0.01898 0.02026 0.02419 0.02607 Eigenvalues --- 0.02718 0.02819 0.02825 0.02832 0.02836 Eigenvalues --- 0.02848 0.02857 0.02858 0.02860 0.02861 Eigenvalues --- 0.04087 0.04181 0.05292 0.05351 0.05368 Eigenvalues --- 0.05470 0.05499 0.05824 0.09109 0.09253 Eigenvalues --- 0.11264 0.12662 0.12759 0.13676 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21845 Eigenvalues --- 0.21866 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22071 0.23478 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.28894 0.29036 0.30901 0.31342 Eigenvalues --- 0.31767 0.31790 0.31982 0.32012 0.32059 Eigenvalues --- 0.32090 0.32111 0.32124 0.32234 0.33180 Eigenvalues --- 0.33235 0.33251 0.33253 0.33273 0.33311 Eigenvalues --- 0.33313 0.43164 0.49988 0.50080 0.50217 Eigenvalues --- 0.52786 0.56183 0.56247 0.56468 0.56737 Eigenvalues --- 0.56828 0.99292 RFO step: Lambda=-5.84074567D-02 EMin= 2.92388852D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.07859578 RMS(Int)= 0.00132746 Iteration 2 RMS(Cart)= 0.00344862 RMS(Int)= 0.00002610 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00231 0.00000 0.00545 0.00545 2.86748 R2 2.90224 0.00425 0.00000 0.01061 0.01061 2.91285 R3 2.10736 -0.01352 0.00000 -0.03094 -0.03094 2.07642 R4 2.10821 -0.01296 0.00000 -0.02970 -0.02970 2.07851 R5 2.54205 0.05410 0.00000 0.07579 0.07579 2.61784 R6 2.54212 0.05377 0.00000 0.07533 0.07534 2.61746 R7 2.53620 0.05311 0.00000 0.07362 0.07362 2.60982 R8 2.08505 -0.01020 0.00000 -0.02261 -0.02261 2.06244 R9 2.53544 0.05351 0.00000 0.07411 0.07410 2.60954 R10 2.08613 -0.01167 0.00000 -0.02590 -0.02590 2.06024 R11 2.53506 0.05362 0.00000 0.07421 0.07421 2.60927 R12 2.08574 -0.01162 0.00000 -0.02577 -0.02577 2.05997 R13 2.53620 0.05327 0.00000 0.07385 0.07385 2.61006 R14 2.08609 -0.01166 0.00000 -0.02587 -0.02587 2.06023 R15 2.08509 -0.01027 0.00000 -0.02276 -0.02276 2.06234 R16 2.85364 -0.00715 0.00000 -0.01667 -0.01667 2.83697 R17 2.10877 -0.01354 0.00000 -0.03107 -0.03107 2.07771 R18 2.10418 -0.01147 0.00000 -0.02613 -0.02613 2.07805 R19 2.54040 -0.01162 0.00000 -0.01623 -0.01623 2.52417 R20 2.08736 -0.01036 0.00000 -0.02303 -0.02303 2.06433 R21 2.57154 0.08593 0.00000 0.12715 0.12715 2.69869 R22 2.08641 -0.00809 0.00000 -0.01795 -0.01795 2.06846 R23 2.28923 0.01879 0.00000 0.01550 0.01550 2.30474 R24 2.59784 -0.01314 0.00000 -0.02039 -0.02039 2.57746 R25 2.67468 0.00841 0.00000 0.01489 0.01489 2.68957 R26 2.89927 -0.01015 0.00000 -0.02526 -0.02526 2.87402 R27 2.11273 -0.01543 0.00000 -0.03559 -0.03559 2.07714 R28 2.11230 -0.01536 0.00000 -0.03541 -0.03541 2.07690 R29 2.10642 -0.01372 0.00000 -0.03136 -0.03136 2.07505 R30 2.10618 -0.01362 0.00000 -0.03113 -0.03113 2.07504 R31 2.10680 -0.01411 0.00000 -0.03226 -0.03226 2.07454 A1 1.93333 0.00714 0.00000 0.02261 0.02265 1.95598 A2 1.91879 -0.00115 0.00000 -0.00065 -0.00057 1.91822 A3 1.91878 -0.00200 0.00000 -0.00445 -0.00441 1.91437 A4 1.92422 -0.00364 0.00000 -0.01456 -0.01461 1.90961 A5 1.91909 -0.00250 0.00000 -0.00902 -0.00907 1.91003 A6 1.84785 0.00182 0.00000 0.00501 0.00492 1.85277 A7 2.10716 0.00050 0.00000 0.00148 0.00148 2.10864 A8 2.10802 0.00004 0.00000 0.00021 0.00020 2.10822 A9 2.06799 -0.00054 0.00000 -0.00171 -0.00171 2.06628 A10 2.11057 0.00021 0.00000 0.00054 0.00054 2.11111 A11 2.09181 -0.00089 0.00000 -0.00339 -0.00339 2.08841 A12 2.08080 0.00068 0.00000 0.00286 0.00286 2.08366 A13 2.09424 0.00037 0.00000 0.00119 0.00119 2.09543 A14 2.09501 -0.00052 0.00000 -0.00191 -0.00191 2.09310 A15 2.09393 0.00015 0.00000 0.00073 0.00073 2.09466 A16 2.08869 -0.00059 0.00000 -0.00171 -0.00172 2.08697 A17 2.09709 0.00031 0.00000 0.00091 0.00091 2.09800 A18 2.09741 0.00029 0.00000 0.00081 0.00081 2.09822 A19 2.09440 0.00040 0.00000 0.00132 0.00132 2.09572 A20 2.09353 0.00019 0.00000 0.00090 0.00090 2.09443 A21 2.09526 -0.00059 0.00000 -0.00222 -0.00222 2.09304 A22 2.11048 0.00015 0.00000 0.00038 0.00038 2.11087 A23 2.09282 -0.00104 0.00000 -0.00401 -0.00401 2.08880 A24 2.07988 0.00089 0.00000 0.00364 0.00363 2.08351 A25 1.94337 0.00504 0.00000 0.01435 0.01439 1.95777 A26 1.91866 -0.00289 0.00000 -0.01197 -0.01199 1.90667 A27 1.93012 -0.00272 0.00000 -0.01141 -0.01142 1.91870 A28 1.89491 -0.00086 0.00000 -0.00066 -0.00061 1.89430 A29 1.94044 -0.00144 0.00000 -0.00397 -0.00393 1.93651 A30 1.83283 0.00266 0.00000 0.01339 0.01333 1.84616 A31 2.24636 -0.01197 0.00000 -0.03731 -0.03731 2.20905 A32 1.99948 0.00848 0.00000 0.02856 0.02856 2.02803 A33 2.03707 0.00348 0.00000 0.00868 0.00868 2.04575 A34 2.20595 -0.01133 0.00000 -0.03532 -0.03532 2.17064 A35 2.05214 0.00476 0.00000 0.01404 0.01404 2.06619 A36 2.02508 0.00658 0.00000 0.02127 0.02127 2.04635 A37 2.11606 0.02469 0.00000 0.06946 0.06945 2.18552 A38 2.08620 -0.03791 0.00000 -0.10663 -0.10663 1.97957 A39 2.08087 0.01323 0.00000 0.03724 0.03723 2.11810 A40 2.05141 -0.00833 0.00000 -0.02344 -0.02344 2.02797 A41 1.89803 -0.00571 0.00000 -0.01576 -0.01570 1.88234 A42 1.90707 0.00119 0.00000 0.00271 0.00278 1.90986 A43 1.90798 0.00100 0.00000 0.00204 0.00211 1.91010 A44 1.91771 0.00370 0.00000 0.01512 0.01510 1.93280 A45 1.91545 0.00409 0.00000 0.01699 0.01697 1.93242 A46 1.91741 -0.00429 0.00000 -0.02112 -0.02121 1.89620 A47 1.93891 0.00013 0.00000 0.00086 0.00085 1.93976 A48 1.93857 0.00044 0.00000 0.00212 0.00211 1.94069 A49 1.93535 -0.00368 0.00000 -0.01531 -0.01532 1.92003 A50 1.88453 0.00015 0.00000 0.00191 0.00190 1.88643 A51 1.88173 0.00163 0.00000 0.00576 0.00574 1.88747 A52 1.88243 0.00149 0.00000 0.00531 0.00530 1.88774 D1 1.52589 0.00013 0.00000 -0.00011 -0.00013 1.52576 D2 -1.60932 0.00050 0.00000 0.00401 0.00399 -1.60532 D3 -2.62629 -0.00047 0.00000 -0.00383 -0.00381 -2.63009 D4 0.52169 -0.00011 0.00000 0.00029 0.00032 0.52201 D5 -0.59866 -0.00010 0.00000 -0.00073 -0.00075 -0.59941 D6 2.54932 0.00027 0.00000 0.00339 0.00338 2.55270 D7 3.12795 0.00019 0.00000 0.00254 0.00253 3.13048 D8 -1.05455 0.00046 0.00000 0.00306 0.00301 -1.05154 D9 0.96135 0.00041 0.00000 0.00565 0.00566 0.96702 D10 1.00012 -0.00068 0.00000 -0.00195 -0.00189 0.99823 D11 3.10080 -0.00042 0.00000 -0.00143 -0.00141 3.09939 D12 -1.16648 -0.00046 0.00000 0.00116 0.00125 -1.16523 D13 -1.03087 0.00072 0.00000 0.00585 0.00581 -1.02505 D14 1.06981 0.00099 0.00000 0.00637 0.00630 1.07611 D15 3.08572 0.00094 0.00000 0.00896 0.00895 3.09467 D16 -3.13707 0.00049 0.00000 0.00514 0.00514 -3.13192 D17 0.00062 0.00069 0.00000 0.00717 0.00717 0.00778 D18 -0.00172 0.00013 0.00000 0.00112 0.00112 -0.00059 D19 3.13597 0.00033 0.00000 0.00315 0.00315 3.13911 D20 3.13750 -0.00049 0.00000 -0.00521 -0.00520 3.13229 D21 -0.00036 -0.00066 0.00000 -0.00689 -0.00689 -0.00725 D22 0.00215 -0.00014 0.00000 -0.00119 -0.00119 0.00096 D23 -3.13571 -0.00031 0.00000 -0.00288 -0.00287 -3.13858 D24 0.00052 -0.00008 0.00000 -0.00072 -0.00072 -0.00020 D25 3.13999 0.00016 0.00000 0.00165 0.00165 -3.14154 D26 -3.13719 -0.00028 0.00000 -0.00272 -0.00272 -3.13992 D27 0.00228 -0.00004 0.00000 -0.00035 -0.00035 0.00193 D28 0.00029 0.00003 0.00000 0.00036 0.00036 0.00065 D29 3.13987 0.00022 0.00000 0.00216 0.00217 -3.14115 D30 -3.13919 -0.00021 0.00000 -0.00201 -0.00201 -3.14120 D31 0.00040 -0.00002 0.00000 -0.00020 -0.00020 0.00019 D32 0.00014 -0.00004 0.00000 -0.00042 -0.00042 -0.00029 D33 3.13938 0.00019 0.00000 0.00186 0.00186 3.14124 D34 -3.13944 -0.00022 0.00000 -0.00223 -0.00223 3.14151 D35 -0.00020 0.00001 0.00000 0.00005 0.00005 -0.00015 D36 -0.00138 0.00009 0.00000 0.00085 0.00085 -0.00053 D37 3.13650 0.00026 0.00000 0.00251 0.00252 3.13902 D38 -3.14062 -0.00014 0.00000 -0.00143 -0.00143 3.14113 D39 -0.00274 0.00002 0.00000 0.00023 0.00023 -0.00251 D40 -1.50974 -0.00077 0.00000 -0.01004 -0.01003 -1.51976 D41 1.60503 -0.00105 0.00000 -0.01300 -0.01301 1.59203 D42 2.65883 0.00022 0.00000 -0.00373 -0.00374 2.65510 D43 -0.50958 -0.00006 0.00000 -0.00670 -0.00671 -0.51630 D44 0.65102 -0.00168 0.00000 -0.01730 -0.01729 0.63373 D45 -2.51740 -0.00196 0.00000 -0.02026 -0.02026 -2.53767 D46 3.11993 -0.00051 0.00000 -0.00541 -0.00540 3.11453 D47 -0.02731 -0.00053 0.00000 -0.00557 -0.00555 -0.03287 D48 0.00565 -0.00029 0.00000 -0.00263 -0.00264 0.00301 D49 3.14159 -0.00031 0.00000 -0.00279 -0.00280 3.13880 D50 0.01398 -0.00034 0.00000 -0.00367 -0.00369 0.01028 D51 -3.13895 0.00029 0.00000 0.00322 0.00324 -3.13571 D52 -3.12204 -0.00032 0.00000 -0.00350 -0.00353 -3.12557 D53 0.00822 0.00031 0.00000 0.00339 0.00341 0.01163 D54 -3.12139 -0.00055 0.00000 -0.00566 -0.00561 -3.12701 D55 0.00910 0.00016 0.00000 0.00133 0.00128 0.01038 D56 3.12200 0.00017 0.00000 0.00118 0.00118 3.12318 D57 -1.06794 0.00194 0.00000 0.01170 0.01170 -1.05624 D58 1.03096 -0.00197 0.00000 -0.01121 -0.01122 1.01974 D59 -1.03656 -0.00033 0.00000 -0.00281 -0.00281 -1.03937 D60 1.06140 0.00025 0.00000 0.00160 0.00160 1.06300 D61 -3.12885 -0.00002 0.00000 -0.00047 -0.00047 -3.12932 D62 -3.12319 -0.00051 0.00000 -0.00553 -0.00548 -3.12868 D63 -1.02523 0.00007 0.00000 -0.00112 -0.00107 -1.02631 D64 1.06771 -0.00020 0.00000 -0.00319 -0.00315 1.06456 D65 1.04983 -0.00014 0.00000 0.00022 0.00017 1.05001 D66 -3.13539 0.00043 0.00000 0.00463 0.00458 -3.13081 D67 -1.04245 0.00016 0.00000 0.00255 0.00251 -1.03994 Item Value Threshold Converged? Maximum Force 0.085930 0.000450 NO RMS Force 0.014372 0.000300 NO Maximum Displacement 0.298846 0.001800 NO RMS Displacement 0.078733 0.001200 NO Predicted change in Energy=-3.137690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036351 -0.015536 -0.032763 2 6 0 0.001029 -0.001282 1.484164 3 6 0 1.173846 -0.006507 2.221413 4 6 0 1.145028 -0.005018 3.602170 5 6 0 -0.064320 0.002001 4.268760 6 6 0 -1.240821 0.006724 3.546033 7 6 0 -1.204995 0.004768 2.165316 8 1 0 -2.141797 0.006102 1.605471 9 1 0 -2.199498 0.011940 4.065166 10 1 0 -0.089866 0.003611 5.358549 11 1 0 2.078334 -0.009150 4.165665 12 1 0 2.135770 -0.013671 1.705861 13 6 0 0.099551 -1.448513 -0.597158 14 6 0 0.119149 -1.465873 -2.098188 15 6 0 -0.943074 -1.462297 -2.908037 16 6 0 -0.869494 -1.447550 -4.334149 17 8 0 0.161752 -1.446725 -4.985294 18 8 0 -2.091456 -1.439367 -4.939998 19 6 0 -2.087080 -1.443174 -6.363245 20 6 0 -3.533214 -1.459488 -6.833839 21 1 0 -4.061197 -2.346943 -6.460449 22 1 0 -4.074022 -0.569502 -6.485698 23 1 0 -3.571102 -1.475512 -7.930866 24 1 0 -1.568584 -0.545900 -6.729638 25 1 0 -1.550406 -2.331434 -6.725014 26 1 0 -1.940680 -1.476775 -2.457832 27 1 0 1.105389 -1.453916 -2.567783 28 1 0 1.010460 -1.942755 -0.229982 29 1 0 -0.740314 -2.042126 -0.207939 30 1 0 -0.850398 0.495617 -0.432443 31 1 0 0.905745 0.556629 -0.388524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517405 0.000000 3 C 2.524934 1.385303 0.000000 4 C 3.800266 2.407218 1.381058 0.000000 5 C 4.302737 2.785365 2.392646 1.380911 0.000000 6 C 3.799927 2.406981 2.754162 2.386538 1.380765 7 C 2.524461 1.385099 2.379529 2.754497 2.392828 8 H 2.725547 2.146270 3.372392 3.845796 3.377726 9 H 4.668276 3.391765 3.844374 3.376464 2.144885 10 H 5.392824 3.875454 3.382114 2.147069 1.090090 11 H 4.668676 3.392006 2.144346 1.090231 2.145162 12 H 2.725872 2.146257 1.091395 2.139540 3.377735 13 C 1.541414 2.536944 3.343326 4.561913 5.080158 14 C 2.525136 3.871980 4.679860 5.973325 6.536539 15 C 3.364460 4.724122 5.736892 6.990467 7.377181 16 C 4.623109 6.058240 7.016213 8.314107 8.761253 17 O 5.156703 6.630914 7.418570 8.762984 9.369495 18 O 5.534962 6.907709 8.000069 9.246666 9.538766 19 C 6.828038 8.247489 9.294837 10.574701 10.918773 20 C 7.815460 9.154584 10.308499 11.528734 11.723347 21 H 7.971229 9.226087 10.404712 11.569170 11.687963 22 H 7.670881 8.969260 10.181889 11.371993 11.491854 23 H 8.804844 10.177243 11.302269 12.546520 12.779337 24 H 6.906898 8.380146 9.377270 10.695911 11.114305 25 H 7.257231 8.673359 9.636669 10.923750 11.336509 26 H 3.453235 4.635370 5.810103 6.957823 7.138246 27 H 3.104530 4.443876 5.003607 6.337918 7.087048 28 H 2.168400 2.779670 3.128113 4.296315 5.017560 29 H 2.177375 2.752789 3.702635 4.713943 4.967520 30 H 1.098792 2.155277 3.375299 4.528848 4.791961 31 H 1.099902 2.153308 2.683425 4.037120 4.789460 6 7 8 9 10 6 C 0.000000 7 C 1.381183 0.000000 8 H 2.139518 1.091341 0.000000 9 H 1.090224 2.144415 2.460378 0.000000 10 H 2.147073 3.382344 4.277385 2.474562 0.000000 11 H 3.376535 3.844716 4.936024 4.279065 2.474718 12 H 3.845518 3.372262 4.278790 4.935739 4.277369 13 C 4.591333 3.383065 3.462820 5.399613 6.133106 14 C 5.989598 4.700384 4.582104 6.748851 7.603026 15 C 6.625835 5.287702 4.895394 7.237233 8.438797 16 C 8.021849 6.668196 6.245875 8.628298 9.831688 17 O 8.767169 7.423345 7.131285 9.466469 10.448056 18 O 8.650288 7.304576 6.703364 9.122004 10.590025 19 C 10.050479 8.695456 8.099619 10.530040 11.978418 20 C 10.730637 9.410071 8.677900 11.078457 12.753495 21 H 10.659453 9.385747 8.618583 10.946178 12.687997 22 H 10.440052 9.132423 8.338575 10.731852 12.509522 23 H 11.804509 10.474855 9.756015 12.165468 13.817213 24 H 10.295739 8.919397 8.373012 10.827606 12.190687 25 H 10.538369 9.198647 8.672416 11.060773 12.393470 26 H 6.223903 4.910163 4.330105 6.695728 8.167795 27 H 6.709465 5.465150 5.485611 7.554273 8.147378 28 H 4.809056 3.799808 4.135657 5.707273 6.019198 29 H 4.305879 3.168287 3.073735 4.960628 5.966063 30 H 4.027371 2.667400 2.461794 4.720435 5.861405 31 H 4.515625 3.358850 3.683288 5.456608 5.858832 11 12 13 14 15 11 H 0.000000 12 H 2.460478 0.000000 13 C 5.354608 3.392470 0.000000 14 C 6.722819 4.543836 1.501259 0.000000 15 C 7.828014 5.732875 2.535236 1.335734 0.000000 16 C 9.110737 6.897054 3.860590 2.444846 1.428086 17 O 9.459384 7.121934 4.388577 2.887484 2.352845 18 O 10.116608 8.004342 4.864243 3.600467 2.334132 19 C 11.413371 9.218807 6.166777 4.801944 3.639722 20 C 12.433102 10.351533 7.217569 5.980484 4.703270 21 H 12.492934 10.513571 7.245494 6.105808 4.808837 22 H 12.313286 10.294275 7.270920 6.134852 4.837311 23 H 13.431024 11.294772 8.201080 6.902042 5.668820 24 H 11.501989 9.228389 6.419089 5.014492 3.979407 25 H 11.711859 9.488918 6.407225 4.994409 3.961510 26 H 7.885247 6.007867 2.761423 2.091019 1.094583 27 H 6.955091 4.626017 2.212488 1.092398 2.076547 28 H 4.919440 2.955533 1.099476 2.124157 3.349495 29 H 5.586249 4.006135 1.099655 2.154944 2.769087 30 H 5.474930 3.707953 2.170063 2.749940 3.157622 31 H 4.736634 2.494925 2.171191 2.762644 3.720503 16 17 18 19 20 16 C 0.000000 17 O 1.219614 0.000000 18 O 1.363932 2.253675 0.000000 19 C 2.366382 2.637424 1.423258 0.000000 20 C 3.652943 4.131592 2.380274 1.520865 0.000000 21 H 3.939165 4.562868 2.648649 2.173335 1.098072 22 H 3.958425 4.578484 2.660154 2.173991 1.098066 23 H 4.498426 4.755147 3.337057 2.158890 1.097799 24 H 2.653313 2.616923 2.067484 1.099174 2.169165 25 H 2.638394 2.596309 2.067559 1.099046 2.168793 26 H 2.160755 3.287733 2.487022 3.908300 4.656812 27 H 2.649576 2.595161 3.980884 4.959587 6.302055 28 H 4.541326 4.855856 5.662114 6.889212 8.030532 29 H 4.170829 4.898096 4.957952 6.329321 7.214035 30 H 4.358850 5.052285 5.059885 6.361029 7.210950 31 H 4.768246 5.069245 5.803717 6.975206 8.081533 21 22 23 24 25 21 H 0.000000 22 H 1.777666 0.000000 23 H 1.778120 1.778284 0.000000 24 H 3.086963 2.517397 2.513406 0.000000 25 H 2.524739 3.087121 2.503976 1.785633 0.000000 26 H 4.612453 4.647364 5.710725 4.387860 4.369393 27 H 6.530234 6.554277 7.115666 5.029479 5.010574 28 H 8.043866 8.177516 8.972884 7.130793 6.992463 29 H 7.086258 7.258959 8.244878 6.742202 6.573599 30 H 7.397717 6.940326 8.216686 6.423022 6.933878 31 H 8.364778 7.952470 9.003260 6.895477 7.384084 26 27 28 29 30 26 H 0.000000 27 H 3.048139 0.000000 28 H 3.726887 2.390249 0.000000 29 H 2.611995 3.053109 1.753731 0.000000 30 H 3.030057 3.490768 3.073994 2.550031 0.000000 31 H 4.064346 2.971754 2.506595 3.081501 1.757751 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465750 -0.343347 0.615308 2 6 0 -2.918393 0.002769 0.345955 3 6 0 -3.889386 -0.984812 0.315645 4 6 0 -5.210543 -0.674519 0.059551 5 6 0 -5.581216 0.635595 -0.170925 6 6 0 -4.623276 1.629650 -0.144136 7 6 0 -3.303656 1.312506 0.112157 8 1 0 -2.555529 2.106907 0.128229 9 1 0 -4.908133 2.666262 -0.325466 10 1 0 -6.623405 0.883274 -0.372893 11 1 0 -5.960948 -1.465154 0.039737 12 1 0 -3.608390 -2.024099 0.494716 13 6 0 -0.708519 -0.709521 -0.676387 14 6 0 0.732865 -1.037548 -0.414493 15 6 0 1.749107 -0.172287 -0.361944 16 6 0 3.101233 -0.533117 -0.077364 17 8 0 3.495755 -1.666291 0.141099 18 8 0 3.956456 0.529373 -0.073058 19 6 0 5.324313 0.233797 0.186301 20 6 0 6.103707 1.538115 0.120489 21 1 0 6.004900 2.009128 -0.866499 22 1 0 5.748213 2.251517 0.875757 23 1 0 7.169386 1.348575 0.303695 24 1 0 5.416955 -0.225287 1.180706 25 1 0 5.693561 -0.478153 -0.565155 26 1 0 1.542392 0.885393 -0.553499 27 1 0 0.961173 -2.088500 -0.222900 28 1 0 -1.186904 -1.583377 -1.141543 29 1 0 -0.799507 0.106097 -1.408323 30 1 0 -0.964237 0.502672 1.105290 31 1 0 -1.410125 -1.183605 1.322878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681303 0.1609963 0.1519439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 875.0411681956 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.48D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002371 0.000157 -0.002069 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.665878439 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551562 0.005390717 0.002944190 2 6 0.000595158 0.002079337 -0.013230126 3 6 0.012676601 -0.000589155 -0.005503279 4 6 0.011534755 -0.000460641 0.006967981 5 6 -0.000352254 -0.000045990 0.014356182 6 6 -0.011810277 -0.000329574 0.006575852 7 6 -0.012426241 -0.000519393 -0.006156741 8 1 0.003506255 0.000534365 0.001612328 9 1 0.003474112 0.000112149 -0.002114177 10 1 0.000085491 0.000130383 -0.004140681 11 1 -0.003389008 0.000159166 -0.002265284 12 1 -0.003531309 0.000578582 0.001500594 13 6 -0.001155569 -0.008409792 -0.002132050 14 6 0.008961827 -0.000071943 -0.007149719 15 6 -0.016906744 -0.001161887 0.039518319 16 6 0.014202998 0.000207265 -0.041164085 17 8 -0.006118601 0.000102921 0.005520510 18 8 0.002737717 -0.000252946 0.018135025 19 6 -0.002525310 0.000029104 -0.014385879 20 6 -0.003081862 0.000054200 0.000725456 21 1 0.002233303 0.003019595 -0.001328944 22 1 0.002213291 -0.003066959 -0.001191822 23 1 0.000782145 0.000122529 0.003580415 24 1 -0.000006408 -0.004876737 0.001725574 25 1 -0.000092405 0.004848271 0.001833500 26 1 0.003311552 -0.000194366 -0.004531967 27 1 -0.003076313 0.001107344 0.000227180 28 1 -0.002922623 0.002583934 -0.000332357 29 1 0.000722617 0.004233607 -0.002126662 30 1 0.002506368 -0.002826044 0.001441602 31 1 -0.002700829 -0.002488045 0.001089064 ------------------------------------------------------------------- Cartesian Forces: Max 0.041164085 RMS 0.008061801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027049076 RMS 0.003823294 Search for a local minimum. Step number 2 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.12D-02 DEPred=-3.14D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0986D-01 Trust test= 9.95D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00313 0.00574 0.00632 0.01488 Eigenvalues --- 0.01520 0.01897 0.02026 0.02425 0.02607 Eigenvalues --- 0.02717 0.02819 0.02825 0.02832 0.02836 Eigenvalues --- 0.02848 0.02857 0.02858 0.02860 0.02861 Eigenvalues --- 0.04048 0.04072 0.05312 0.05381 0.05384 Eigenvalues --- 0.05463 0.05592 0.05719 0.09268 0.09317 Eigenvalues --- 0.11227 0.12788 0.12820 0.13636 0.15942 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.21442 Eigenvalues --- 0.21900 0.21924 0.21998 0.22000 0.22000 Eigenvalues --- 0.22051 0.23477 0.24679 0.24999 0.25000 Eigenvalues --- 0.25581 0.28859 0.29051 0.30846 0.31355 Eigenvalues --- 0.31729 0.31780 0.31975 0.31997 0.32047 Eigenvalues --- 0.32093 0.32103 0.32119 0.32220 0.32984 Eigenvalues --- 0.33196 0.33252 0.33265 0.33281 0.33300 Eigenvalues --- 0.33312 0.42687 0.49487 0.50284 0.50513 Eigenvalues --- 0.50934 0.56184 0.56246 0.56634 0.56827 Eigenvalues --- 0.59511 1.00975 RFO step: Lambda=-3.19010802D-03 EMin= 2.92401819D-03 Quartic linear search produced a step of 0.38532. Iteration 1 RMS(Cart)= 0.06612418 RMS(Int)= 0.00176490 Iteration 2 RMS(Cart)= 0.00291100 RMS(Int)= 0.00003520 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00003512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86748 -0.00239 0.00210 -0.01292 -0.01082 2.85667 R2 2.91285 0.00270 0.00409 0.00827 0.01236 2.92521 R3 2.07642 -0.00386 -0.01192 -0.00333 -0.01526 2.06116 R4 2.07851 -0.00378 -0.01144 -0.00354 -0.01499 2.06353 R5 2.61784 0.01028 0.02920 -0.00642 0.02279 2.64063 R6 2.61746 0.01024 0.02903 -0.00631 0.02272 2.64018 R7 2.60982 0.00965 0.02837 -0.00735 0.02102 2.63084 R8 2.06244 -0.00383 -0.00871 -0.00613 -0.01484 2.04759 R9 2.60954 0.01000 0.02855 -0.00676 0.02179 2.63133 R10 2.06024 -0.00407 -0.00998 -0.00578 -0.01576 2.04448 R11 2.60927 0.00995 0.02859 -0.00695 0.02164 2.63091 R12 2.05997 -0.00414 -0.00993 -0.00611 -0.01604 2.04393 R13 2.61006 0.00973 0.02846 -0.00724 0.02122 2.63128 R14 2.06023 -0.00406 -0.00997 -0.00575 -0.01571 2.04451 R15 2.06234 -0.00384 -0.00877 -0.00611 -0.01488 2.04745 R16 2.83697 -0.00148 -0.00642 0.00065 -0.00578 2.83119 R17 2.07771 -0.00369 -0.01197 -0.00260 -0.01457 2.06314 R18 2.07805 -0.00359 -0.01007 -0.00414 -0.01421 2.06384 R19 2.52417 -0.00253 -0.00625 0.00058 -0.00567 2.51850 R20 2.06433 -0.00286 -0.00887 -0.00204 -0.01091 2.05342 R21 2.69869 0.02705 0.04899 0.01728 0.06627 2.76496 R22 2.06846 -0.00488 -0.00692 -0.01250 -0.01941 2.04905 R23 2.30474 -0.00812 0.00597 -0.01769 -0.01171 2.29302 R24 2.57746 -0.00607 -0.00786 -0.00811 -0.01597 2.56149 R25 2.68957 0.00904 0.00574 0.02250 0.02824 2.71781 R26 2.87402 -0.00260 -0.00973 -0.00144 -0.01117 2.86285 R27 2.07714 -0.00456 -0.01371 -0.00451 -0.01822 2.05892 R28 2.07690 -0.00457 -0.01364 -0.00461 -0.01825 2.05865 R29 2.07505 -0.00397 -0.01208 -0.00358 -0.01566 2.05939 R30 2.07504 -0.00395 -0.01200 -0.00361 -0.01561 2.05943 R31 2.07454 -0.00361 -0.01243 -0.00167 -0.01410 2.06044 A1 1.95598 0.00229 0.00873 0.00363 0.01239 1.96837 A2 1.91822 -0.00032 -0.00022 0.00021 0.00006 1.91828 A3 1.91437 -0.00064 -0.00170 -0.00008 -0.00175 1.91263 A4 1.90961 -0.00137 -0.00563 -0.00675 -0.01241 1.89720 A5 1.91003 -0.00087 -0.00349 -0.00280 -0.00633 1.90369 A6 1.85277 0.00081 0.00189 0.00588 0.00769 1.86046 A7 2.10864 0.00012 0.00057 -0.00003 0.00050 2.10914 A8 2.10822 -0.00002 0.00008 -0.00028 -0.00023 2.10799 A9 2.06628 -0.00011 -0.00066 0.00021 -0.00046 2.06582 A10 2.11111 -0.00005 0.00021 -0.00052 -0.00030 2.11081 A11 2.08841 -0.00033 -0.00131 -0.00137 -0.00270 2.08571 A12 2.08366 0.00038 0.00110 0.00190 0.00299 2.08665 A13 2.09543 0.00019 0.00046 0.00058 0.00103 2.09646 A14 2.09310 -0.00029 -0.00074 -0.00134 -0.00208 2.09102 A15 2.09466 0.00010 0.00028 0.00076 0.00103 2.09569 A16 2.08697 -0.00015 -0.00066 -0.00030 -0.00096 2.08601 A17 2.09800 0.00009 0.00035 0.00024 0.00058 2.09858 A18 2.09822 0.00006 0.00031 0.00006 0.00037 2.09859 A19 2.09572 0.00015 0.00051 0.00031 0.00081 2.09653 A20 2.09443 0.00014 0.00035 0.00095 0.00129 2.09572 A21 2.09304 -0.00029 -0.00085 -0.00125 -0.00212 2.09092 A22 2.11087 -0.00003 0.00015 -0.00028 -0.00012 2.11074 A23 2.08880 -0.00041 -0.00155 -0.00177 -0.00333 2.08548 A24 2.08351 0.00044 0.00140 0.00206 0.00344 2.08696 A25 1.95777 0.00137 0.00555 -0.00146 0.00408 1.96185 A26 1.90667 -0.00170 -0.00462 -0.01006 -0.01471 1.89195 A27 1.91870 -0.00103 -0.00440 -0.01058 -0.01504 1.90366 A28 1.89430 0.00069 -0.00024 0.01478 0.01459 1.90889 A29 1.93651 -0.00066 -0.00151 -0.00690 -0.00846 1.92806 A30 1.84616 0.00131 0.00514 0.01545 0.02049 1.86666 A31 2.20905 -0.00547 -0.01438 -0.01775 -0.03212 2.17692 A32 2.02803 0.00386 0.01100 0.01400 0.02500 2.05304 A33 2.04575 0.00161 0.00334 0.00374 0.00709 2.05283 A34 2.17064 -0.00794 -0.01361 -0.03393 -0.04754 2.12309 A35 2.06619 0.00683 0.00541 0.04282 0.04823 2.11442 A36 2.04635 0.00111 0.00820 -0.00890 -0.00071 2.04564 A37 2.18552 0.00397 0.02676 -0.00819 0.01855 2.20407 A38 1.97957 -0.01117 -0.04109 -0.01510 -0.05620 1.92336 A39 2.11810 0.00720 0.01435 0.02332 0.03765 2.15574 A40 2.02797 -0.00004 -0.00903 0.00990 0.00087 2.02885 A41 1.88234 -0.00031 -0.00605 0.00804 0.00200 1.88434 A42 1.90986 -0.00068 0.00107 -0.00930 -0.00828 1.90157 A43 1.91010 -0.00074 0.00081 -0.00919 -0.00844 1.90165 A44 1.93280 0.00176 0.00582 0.01267 0.01844 1.95124 A45 1.93242 0.00190 0.00654 0.01346 0.01995 1.95237 A46 1.89620 -0.00196 -0.00817 -0.01595 -0.02438 1.87182 A47 1.93976 -0.00024 0.00033 -0.00190 -0.00158 1.93818 A48 1.94069 -0.00017 0.00081 -0.00188 -0.00108 1.93961 A49 1.92003 -0.00087 -0.00590 -0.00156 -0.00748 1.91256 A50 1.88643 0.00039 0.00073 0.00428 0.00501 1.89145 A51 1.88747 0.00049 0.00221 0.00072 0.00292 1.89039 A52 1.88774 0.00046 0.00204 0.00056 0.00259 1.89032 D1 1.52576 0.00005 -0.00005 -0.00041 -0.00047 1.52528 D2 -1.60532 0.00028 0.00154 0.01116 0.01269 -1.59264 D3 -2.63009 -0.00037 -0.00147 -0.00641 -0.00786 -2.63796 D4 0.52201 -0.00014 0.00012 0.00515 0.00530 0.52731 D5 -0.59941 0.00006 -0.00029 0.00077 0.00047 -0.59894 D6 2.55270 0.00029 0.00130 0.01234 0.01363 2.56633 D7 3.13048 -0.00019 0.00097 0.03019 0.03117 -3.12154 D8 -1.05154 0.00040 0.00116 0.04102 0.04212 -1.00942 D9 0.96702 0.00044 0.00218 0.04792 0.05011 1.01712 D10 0.99823 -0.00036 -0.00073 0.03222 0.03157 1.02980 D11 3.09939 0.00024 -0.00054 0.04305 0.04252 -3.14127 D12 -1.16523 0.00027 0.00048 0.04996 0.05050 -1.11473 D13 -1.02505 -0.00008 0.00224 0.03055 0.03278 -0.99227 D14 1.07611 0.00052 0.00243 0.04138 0.04373 1.11984 D15 3.09467 0.00055 0.00345 0.04829 0.05172 -3.13680 D16 -3.13192 0.00031 0.00198 0.01260 0.01459 -3.11734 D17 0.00778 0.00048 0.00276 0.01911 0.02186 0.02965 D18 -0.00059 0.00008 0.00043 0.00130 0.00174 0.00114 D19 3.13911 0.00026 0.00121 0.00781 0.00901 -3.13506 D20 3.13229 -0.00031 -0.00201 -0.01265 -0.01465 3.11764 D21 -0.00725 -0.00047 -0.00265 -0.01894 -0.02158 -0.02883 D22 0.00096 -0.00009 -0.00046 -0.00135 -0.00182 -0.00086 D23 -3.13858 -0.00025 -0.00111 -0.00765 -0.00874 3.13586 D24 -0.00020 -0.00004 -0.00028 -0.00047 -0.00074 -0.00095 D25 -3.14154 0.00012 0.00064 0.00472 0.00535 -3.13619 D26 -3.13992 -0.00021 -0.00105 -0.00696 -0.00802 3.13525 D27 0.00193 -0.00005 -0.00014 -0.00177 -0.00192 0.00001 D28 0.00065 -0.00001 0.00014 -0.00035 -0.00021 0.00044 D29 -3.14115 0.00014 0.00083 0.00456 0.00540 -3.13574 D30 -3.14120 -0.00017 -0.00078 -0.00554 -0.00633 3.13566 D31 0.00019 -0.00002 -0.00008 -0.00063 -0.00071 -0.00052 D32 -0.00029 0.00001 -0.00016 0.00029 0.00013 -0.00015 D33 3.14124 0.00016 0.00072 0.00533 0.00606 -3.13589 D34 3.14151 -0.00014 -0.00086 -0.00462 -0.00548 3.13603 D35 -0.00015 0.00001 0.00002 0.00042 0.00044 0.00029 D36 -0.00053 0.00004 0.00033 0.00057 0.00090 0.00037 D37 3.13902 0.00020 0.00097 0.00684 0.00782 -3.13634 D38 3.14113 -0.00011 -0.00055 -0.00446 -0.00501 3.13612 D39 -0.00251 0.00005 0.00009 0.00181 0.00191 -0.00059 D40 -1.51976 -0.00082 -0.00386 -0.10657 -0.11042 -1.63018 D41 1.59203 -0.00087 -0.00501 -0.10652 -0.11153 1.48050 D42 2.65510 -0.00003 -0.00144 -0.10302 -0.10446 2.55063 D43 -0.51630 -0.00007 -0.00259 -0.10297 -0.10557 -0.62187 D44 0.63373 -0.00165 -0.00666 -0.12651 -0.13316 0.50057 D45 -2.53767 -0.00169 -0.00781 -0.12646 -0.13427 -2.67194 D46 3.11453 -0.00020 -0.00208 -0.00596 -0.00801 3.10652 D47 -0.03287 -0.00027 -0.00214 -0.00898 -0.01113 -0.04400 D48 0.00301 -0.00018 -0.00102 -0.00616 -0.00717 -0.00416 D49 3.13880 -0.00026 -0.00108 -0.00918 -0.01029 3.12851 D50 0.01028 -0.00018 -0.00142 -0.00648 -0.00787 0.00241 D51 -3.13571 0.00005 0.00125 0.00076 0.00202 -3.13369 D52 -3.12557 -0.00012 -0.00136 -0.00365 -0.00503 -3.13060 D53 0.01163 0.00011 0.00131 0.00358 0.00487 0.01649 D54 -3.12701 -0.00031 -0.00216 -0.01383 -0.01601 3.14017 D55 0.01038 -0.00009 0.00049 -0.00699 -0.00648 0.00390 D56 3.12318 0.00009 0.00046 0.00351 0.00396 3.12715 D57 -1.05624 0.00164 0.00451 0.01825 0.02263 -1.03361 D58 1.01974 -0.00159 -0.00432 -0.01224 -0.01643 1.00331 D59 -1.03937 -0.00014 -0.00108 -0.00788 -0.00895 -1.04832 D60 1.06300 0.00007 0.00062 -0.00501 -0.00440 1.05860 D61 -3.12932 -0.00004 -0.00018 -0.00654 -0.00673 -3.13604 D62 -3.12868 -0.00015 -0.00211 -0.00895 -0.01103 -3.13970 D63 -1.02631 0.00006 -0.00041 -0.00608 -0.00647 -1.03278 D64 1.06456 -0.00005 -0.00121 -0.00761 -0.00880 1.05576 D65 1.05001 -0.00012 0.00007 -0.00622 -0.00617 1.04383 D66 -3.13081 0.00010 0.00177 -0.00335 -0.00161 -3.13242 D67 -1.03994 -0.00001 0.00097 -0.00488 -0.00394 -1.04389 Item Value Threshold Converged? Maximum Force 0.027049 0.000450 NO RMS Force 0.003823 0.000300 NO Maximum Displacement 0.223393 0.001800 NO RMS Displacement 0.066592 0.001200 NO Predicted change in Energy=-3.571736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042302 0.004610 -0.022672 2 6 0 0.013241 0.015048 1.488695 3 6 0 1.197035 -0.047850 2.228488 4 6 0 1.171138 -0.067294 3.620290 5 6 0 -0.044892 -0.022789 4.297183 6 6 0 -1.231678 0.040634 3.572076 7 6 0 -1.199963 0.059479 2.180152 8 1 0 -2.128684 0.113889 1.624801 9 1 0 -2.181324 0.080909 4.088872 10 1 0 -0.067063 -0.032333 5.378516 11 1 0 2.099043 -0.111142 4.174868 12 1 0 2.148660 -0.076879 1.711159 13 6 0 0.037838 -1.426626 -0.612335 14 6 0 0.094515 -1.427616 -2.109464 15 6 0 -0.970395 -1.472662 -2.909534 16 6 0 -0.838757 -1.426801 -4.366032 17 8 0 0.198285 -1.348914 -4.991213 18 8 0 -2.061746 -1.477171 -4.948349 19 6 0 -2.083764 -1.438255 -6.385856 20 6 0 -3.528430 -1.525312 -6.833569 21 1 0 -3.989825 -2.450638 -6.489309 22 1 0 -4.110056 -0.687717 -6.449094 23 1 0 -3.575414 -1.503634 -7.922678 24 1 0 -1.610844 -0.516125 -6.722161 25 1 0 -1.489020 -2.265531 -6.771424 26 1 0 -1.973046 -1.553376 -2.504679 27 1 0 1.073131 -1.359085 -2.576759 28 1 0 0.901410 -1.964977 -0.216895 29 1 0 -0.852928 -1.953519 -0.263504 30 1 0 -0.819090 0.546970 -0.414482 31 1 0 0.930403 0.533085 -0.375364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511682 0.000000 3 C 2.530589 1.397361 0.000000 4 C 3.814527 2.427180 1.392179 0.000000 5 C 4.320822 2.809345 2.412988 1.392441 0.000000 6 C 3.813992 2.427129 2.776996 2.405722 1.392216 7 C 2.529559 1.397122 2.399887 2.777083 2.413043 8 H 2.727506 2.148519 3.383933 3.860521 3.391533 9 H 4.674947 3.403142 3.858876 3.388294 2.149067 10 H 5.402422 3.890939 3.394240 2.150750 1.081603 11 H 4.675780 3.403236 2.146164 1.081890 2.149238 12 H 2.729387 2.148943 1.083541 2.144860 3.391477 13 C 1.547953 2.548207 3.363783 4.587730 5.106953 14 C 2.531540 3.877451 4.683709 5.986624 6.560343 15 C 3.397331 4.746076 5.755616 7.014259 7.409147 16 C 4.657251 6.089554 7.038015 8.346813 8.812081 17 O 5.151967 6.624488 7.403671 8.760536 9.385737 18 O 5.557426 6.925880 8.010593 9.266114 9.574069 19 C 6.862370 8.277564 9.322220 10.611168 10.967583 20 C 7.840861 9.174760 10.326364 11.554000 11.759518 21 H 8.006477 9.260275 10.424821 11.598269 11.739053 22 H 7.682466 8.972399 10.191912 11.387204 11.508699 23 H 8.818887 10.186205 11.311134 12.563158 12.805565 24 H 6.920058 8.386772 9.392421 10.719476 11.140984 25 H 7.283141 8.699850 9.650461 10.949722 11.385493 26 H 3.556586 4.727825 5.892274 7.043407 7.233658 27 H 3.073375 4.420354 4.982478 6.331015 7.091315 28 H 2.157559 2.760142 3.121325 4.289282 5.004446 29 H 2.166496 2.774113 3.747525 4.768494 5.018018 30 H 1.090718 2.144248 3.376960 4.540674 4.808721 31 H 1.091971 2.141090 2.681160 4.047674 4.805507 6 7 8 9 10 6 C 0.000000 7 C 1.392413 0.000000 8 H 2.145196 1.083465 0.000000 9 H 1.081909 2.146332 2.464854 0.000000 10 H 2.150553 3.394323 4.285095 2.479134 0.000000 11 H 3.388229 3.858943 4.942383 4.285536 2.479314 12 H 3.860506 3.384054 4.282466 4.942386 4.284965 13 C 4.612355 3.396858 3.474447 5.412827 6.151858 14 C 6.016182 4.721009 4.611245 6.773069 7.618580 15 C 6.661051 5.320250 4.941555 7.270325 8.460634 16 C 8.082161 6.722502 6.318839 8.692588 9.874021 17 O 8.792358 7.440911 7.164232 9.494993 10.456342 18 O 8.694273 7.342989 6.763302 9.171329 10.616518 19 C 10.103147 8.740756 8.159767 10.584768 12.018492 20 C 10.770548 9.443542 8.728705 11.121797 12.780652 21 H 10.725916 9.446882 8.710880 11.026211 12.731124 22 H 10.451765 9.137331 8.352017 10.740555 12.516696 23 H 11.832465 10.495393 9.791005 12.195557 13.834559 24 H 10.316252 8.930359 8.386707 10.842524 12.208346 25 H 10.600595 9.253104 8.750280 11.132435 12.435038 26 H 6.325935 5.014639 4.456075 6.796263 8.251734 27 H 6.714129 5.459623 5.484011 7.556170 8.145350 28 H 4.788407 3.776245 4.110353 5.677018 5.998473 29 H 4.339559 3.184972 3.076918 4.984648 6.011733 30 H 4.039710 2.667366 2.461965 4.727906 5.870262 31 H 4.527625 3.360569 3.678913 5.460469 5.867008 11 12 13 14 15 11 H 0.000000 12 H 2.464446 0.000000 13 C 5.375535 3.417018 0.000000 14 C 6.726370 4.543254 1.498202 0.000000 15 C 7.839894 5.746957 2.509138 1.332732 0.000000 16 C 9.127355 6.905013 3.854694 2.441946 1.463154 17 O 9.442563 7.095339 4.382506 2.884691 2.390506 18 O 10.119846 8.002336 4.817865 3.565275 2.312539 19 C 11.436170 9.237338 6.151006 4.799223 3.650423 20 C 12.444035 10.360486 7.171594 5.954195 4.684481 21 H 12.500888 10.514913 7.197881 6.075479 4.784159 22 H 12.318843 10.302153 7.198525 6.087549 4.796049 23 H 13.434623 11.296524 8.154915 6.875145 5.649663 24 H 11.518355 9.243792 6.393523 5.001604 3.982620 25 H 11.719082 9.485627 6.400737 4.994352 3.976406 26 H 7.954766 6.077976 2.764179 2.108748 1.084310 27 H 6.942213 4.602940 2.221566 1.086623 2.073557 28 H 4.915141 2.972867 1.091765 2.126418 3.316072 29 H 5.639825 4.053467 1.092136 2.140511 2.691932 30 H 5.478206 3.703387 2.160683 2.758011 3.213579 31 H 4.741873 2.491943 2.166402 2.747755 3.749410 16 17 18 19 20 16 C 0.000000 17 O 1.213415 0.000000 18 O 1.355482 2.264074 0.000000 19 C 2.372732 2.675959 1.438202 0.000000 20 C 3.651408 4.160985 2.389044 1.514954 0.000000 21 H 3.935196 4.582396 2.653240 2.160715 1.089784 22 H 3.948010 4.596129 2.659143 2.161750 1.089805 23 H 4.488309 4.781028 3.337443 2.142689 1.090338 24 H 2.641361 2.638686 2.067203 1.089531 2.169794 25 H 2.629109 2.618460 2.067155 1.089389 2.170479 26 H 2.183407 3.307467 2.446466 3.884462 4.599923 27 H 2.619427 2.568082 3.932663 4.947875 6.270759 28 H 4.531353 4.864980 5.604008 6.873484 7.974783 29 H 4.136227 4.880762 4.861679 6.266072 7.106858 30 H 4.417115 5.057262 5.118328 6.418553 7.269082 31 H 4.785030 5.038252 5.822910 7.006954 8.113359 21 22 23 24 25 21 H 0.000000 22 H 1.767474 0.000000 23 H 1.767230 1.767205 0.000000 24 H 3.075079 2.519934 2.505184 0.000000 25 H 2.523466 3.076235 2.501782 1.754335 0.000000 26 H 4.555189 4.568871 5.650201 4.358237 4.352764 27 H 6.490998 6.504700 7.085810 5.009856 4.998147 28 H 7.968891 8.098548 8.923782 7.122434 6.983289 29 H 6.989127 7.104411 8.141086 6.659939 6.546372 30 H 7.479487 6.983655 8.256834 6.445452 6.983529 31 H 8.395926 7.986662 9.022891 6.916690 7.388873 26 27 28 29 30 26 H 0.000000 27 H 3.053217 0.000000 28 H 3.696737 2.442448 0.000000 29 H 2.537252 3.068257 1.754994 0.000000 30 H 3.179936 3.448041 3.051072 2.505271 0.000000 31 H 4.161408 2.906341 2.503251 3.062022 1.749986 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477214 -0.352900 0.623431 2 6 0 -2.925752 -0.010841 0.359012 3 6 0 -3.891537 -1.015304 0.254448 4 6 0 -5.221043 -0.704451 -0.017482 5 6 0 -5.607446 0.622290 -0.188785 6 6 0 -4.655199 1.632757 -0.086582 7 6 0 -3.326779 1.316158 0.185226 8 1 0 -2.593977 2.109943 0.267713 9 1 0 -4.946472 2.667046 -0.212817 10 1 0 -6.640808 0.866426 -0.394757 11 1 0 -5.954603 -1.496402 -0.089533 12 1 0 -3.601985 -2.050345 0.391959 13 6 0 -0.681110 -0.633341 -0.674155 14 6 0 0.746062 -0.998215 -0.400927 15 6 0 1.760458 -0.134024 -0.382267 16 6 0 3.124351 -0.558006 -0.064688 17 8 0 3.481500 -1.686200 0.203639 18 8 0 3.965507 0.504233 -0.102581 19 6 0 5.346563 0.232702 0.193019 20 6 0 6.113640 1.534023 0.077944 21 1 0 6.033100 1.948332 -0.926790 22 1 0 5.740354 2.274018 0.785574 23 1 0 7.167992 1.356859 0.291932 24 1 0 5.417388 -0.191524 1.194066 25 1 0 5.716325 -0.519093 -0.503293 26 1 0 1.607950 0.914852 -0.611022 27 1 0 0.965925 -2.038038 -0.174699 28 1 0 -1.168469 -1.451946 -1.207371 29 1 0 -0.733636 0.244471 -1.321805 30 1 0 -0.994472 0.464793 1.160091 31 1 0 -1.420633 -1.228741 1.273125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0715288 0.1600458 0.1511247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.9928547916 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.57D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999979 -0.006391 0.000252 -0.000328 Ang= -0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.670100990 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022064 0.000564381 0.001514819 2 6 -0.000025393 -0.000402683 -0.000125573 3 6 -0.001702302 -0.000066903 0.001452678 4 6 -0.001993570 0.000207582 -0.001333599 5 6 0.000009185 -0.000015506 -0.002359138 6 6 0.002062690 0.000022549 -0.001167094 7 6 0.001664454 -0.000281758 0.001500662 8 1 -0.000893463 0.000195281 -0.000564255 9 1 -0.001094687 0.000034538 0.000608728 10 1 -0.000023898 -0.000074121 0.001229434 11 1 0.001074917 -0.000054654 0.000653445 12 1 0.000935338 0.000100764 -0.000516011 13 6 -0.000199534 -0.001208474 -0.000638558 14 6 0.000310310 0.000631321 0.000847632 15 6 0.000421663 -0.001640369 0.009266944 16 6 0.002667774 0.001134073 -0.009305157 17 8 -0.004682527 -0.000604297 0.001898678 18 8 0.001244277 -0.000253079 0.001672541 19 6 -0.001692881 0.000046892 -0.003575736 20 6 0.001469326 0.000015237 0.000872193 21 1 -0.000414683 -0.001046184 0.000317787 22 1 -0.000499079 0.000949600 0.000423887 23 1 -0.000117170 0.000043166 -0.001251665 24 1 0.000621228 0.001600230 0.000088031 25 1 0.000738782 -0.001536299 -0.000015426 26 1 -0.000466425 0.000097928 -0.000782397 27 1 0.000130267 0.001320477 -0.000345518 28 1 0.000669352 -0.001115514 0.000791070 29 1 -0.001071979 0.000307209 -0.000049646 30 1 -0.001136686 0.000490752 -0.000482366 31 1 0.000972649 0.000537860 -0.000626392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009305157 RMS 0.001776373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008786222 RMS 0.001060914 Search for a local minimum. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.22D-03 DEPred=-3.57D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0828D+00 Trust test= 1.18D+00 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00313 0.00573 0.00576 0.01488 Eigenvalues --- 0.01511 0.01897 0.02026 0.02425 0.02607 Eigenvalues --- 0.02721 0.02814 0.02826 0.02832 0.02834 Eigenvalues --- 0.02848 0.02857 0.02858 0.02860 0.02862 Eigenvalues --- 0.04026 0.04093 0.05213 0.05401 0.05428 Eigenvalues --- 0.05474 0.05567 0.05650 0.09239 0.09330 Eigenvalues --- 0.11294 0.12784 0.12848 0.13677 0.15742 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.21232 Eigenvalues --- 0.21944 0.21962 0.21981 0.22000 0.22000 Eigenvalues --- 0.22078 0.23475 0.24993 0.24998 0.25341 Eigenvalues --- 0.25823 0.28669 0.29020 0.30826 0.31344 Eigenvalues --- 0.31777 0.31851 0.31993 0.32030 0.32073 Eigenvalues --- 0.32098 0.32119 0.32211 0.32677 0.33040 Eigenvalues --- 0.33209 0.33252 0.33266 0.33296 0.33312 Eigenvalues --- 0.34033 0.40220 0.46281 0.50273 0.50367 Eigenvalues --- 0.50603 0.56184 0.56258 0.56638 0.56827 Eigenvalues --- 0.62441 1.01517 RFO step: Lambda=-9.41901829D-04 EMin= 2.92427478D-03 Quartic linear search produced a step of 0.09745. Iteration 1 RMS(Cart)= 0.08789953 RMS(Int)= 0.00152888 Iteration 2 RMS(Cart)= 0.00296570 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85667 -0.00062 -0.00105 -0.00179 -0.00285 2.85382 R2 2.92521 0.00109 0.00120 0.00402 0.00522 2.93043 R3 2.06116 0.00131 -0.00149 0.00389 0.00240 2.06356 R4 2.06353 0.00125 -0.00146 0.00371 0.00225 2.06578 R5 2.64063 -0.00077 0.00222 -0.00014 0.00208 2.64271 R6 2.64018 -0.00078 0.00221 -0.00017 0.00205 2.64222 R7 2.63084 -0.00121 0.00205 -0.00100 0.00104 2.63188 R8 2.04759 0.00107 -0.00145 0.00313 0.00168 2.04928 R9 2.63133 -0.00109 0.00212 -0.00082 0.00131 2.63264 R10 2.04448 0.00126 -0.00154 0.00369 0.00216 2.04663 R11 2.63091 -0.00114 0.00211 -0.00089 0.00121 2.63212 R12 2.04393 0.00123 -0.00156 0.00361 0.00204 2.04598 R13 2.63128 -0.00116 0.00207 -0.00090 0.00117 2.63244 R14 2.04451 0.00125 -0.00153 0.00367 0.00214 2.04665 R15 2.04745 0.00106 -0.00145 0.00313 0.00168 2.04913 R16 2.83119 -0.00012 -0.00056 -0.00072 -0.00128 2.82991 R17 2.06314 0.00137 -0.00142 0.00405 0.00263 2.06577 R18 2.06384 0.00071 -0.00138 0.00197 0.00058 2.06442 R19 2.51850 0.00084 -0.00055 0.00133 0.00078 2.51928 R20 2.05342 0.00035 -0.00106 0.00076 -0.00030 2.05312 R21 2.76496 0.00879 0.00646 0.01935 0.02581 2.79077 R22 2.04905 0.00013 -0.00189 0.00036 -0.00153 2.04752 R23 2.29302 -0.00502 -0.00114 -0.00482 -0.00596 2.28706 R24 2.56149 -0.00058 -0.00156 -0.00140 -0.00295 2.55854 R25 2.71781 0.00314 0.00275 0.00754 0.01029 2.72810 R26 2.86285 -0.00052 -0.00109 -0.00234 -0.00343 2.85942 R27 2.05892 0.00160 -0.00178 0.00481 0.00303 2.06195 R28 2.05865 0.00158 -0.00178 0.00474 0.00296 2.06161 R29 2.05939 0.00116 -0.00153 0.00338 0.00185 2.06124 R30 2.05943 0.00115 -0.00152 0.00332 0.00180 2.06123 R31 2.06044 0.00126 -0.00137 0.00363 0.00226 2.06270 A1 1.96837 -0.00068 0.00121 -0.00326 -0.00205 1.96632 A2 1.91828 0.00028 0.00001 0.00133 0.00133 1.91961 A3 1.91263 0.00033 -0.00017 0.00252 0.00235 1.91498 A4 1.89720 0.00005 -0.00121 -0.00131 -0.00252 1.89468 A5 1.90369 0.00010 -0.00062 -0.00007 -0.00069 1.90300 A6 1.86046 -0.00005 0.00075 0.00099 0.00173 1.86218 A7 2.10914 0.00009 0.00005 0.00036 0.00040 2.10954 A8 2.10799 0.00013 -0.00002 0.00050 0.00047 2.10846 A9 2.06582 -0.00022 -0.00004 -0.00085 -0.00090 2.06493 A10 2.11081 0.00006 -0.00003 0.00036 0.00033 2.11114 A11 2.08571 -0.00004 -0.00026 -0.00030 -0.00056 2.08515 A12 2.08665 -0.00002 0.00029 -0.00007 0.00022 2.08686 A13 2.09646 0.00004 0.00010 0.00009 0.00019 2.09665 A14 2.09102 -0.00001 -0.00020 0.00001 -0.00019 2.09083 A15 2.09569 -0.00003 0.00010 -0.00010 -0.00000 2.09569 A16 2.08601 0.00004 -0.00009 -0.00004 -0.00013 2.08587 A17 2.09858 -0.00002 0.00006 -0.00001 0.00005 2.09863 A18 2.09859 -0.00001 0.00004 0.00004 0.00008 2.09867 A19 2.09653 0.00001 0.00008 -0.00001 0.00007 2.09660 A20 2.09572 -0.00002 0.00013 -0.00006 0.00007 2.09578 A21 2.09092 0.00001 -0.00021 0.00007 -0.00013 2.09079 A22 2.11074 0.00007 -0.00001 0.00045 0.00043 2.11118 A23 2.08548 -0.00006 -0.00032 -0.00044 -0.00077 2.08471 A24 2.08696 -0.00001 0.00034 -0.00001 0.00032 2.08728 A25 1.96185 -0.00096 0.00040 -0.00498 -0.00459 1.95726 A26 1.89195 -0.00007 -0.00143 -0.00206 -0.00350 1.88846 A27 1.90366 0.00048 -0.00147 0.00261 0.00113 1.90479 A28 1.90889 0.00054 0.00142 0.00290 0.00432 1.91321 A29 1.92806 0.00012 -0.00082 -0.00006 -0.00089 1.92717 A30 1.86666 -0.00007 0.00200 0.00189 0.00388 1.87053 A31 2.17692 0.00057 -0.00313 0.00239 -0.00074 2.17619 A32 2.05304 -0.00007 0.00244 0.00039 0.00283 2.05586 A33 2.05283 -0.00051 0.00069 -0.00275 -0.00206 2.05078 A34 2.12309 -0.00034 -0.00463 -0.00165 -0.00629 2.11681 A35 2.11442 0.00109 0.00470 0.00634 0.01104 2.12545 A36 2.04564 -0.00075 -0.00007 -0.00468 -0.00475 2.04089 A37 2.20407 -0.00059 0.00181 -0.00103 0.00074 2.20481 A38 1.92336 0.00301 -0.00548 0.01110 0.00559 1.92895 A39 2.15574 -0.00241 0.00367 -0.00999 -0.00636 2.14939 A40 2.02885 -0.00057 0.00008 -0.00305 -0.00297 2.02588 A41 1.88434 -0.00011 0.00019 -0.00248 -0.00228 1.88206 A42 1.90157 -0.00028 -0.00081 -0.00412 -0.00493 1.89664 A43 1.90165 -0.00022 -0.00082 -0.00356 -0.00438 1.89727 A44 1.95124 0.00021 0.00180 0.00257 0.00434 1.95559 A45 1.95237 0.00013 0.00194 0.00200 0.00392 1.95629 A46 1.87182 0.00024 -0.00238 0.00526 0.00283 1.87465 A47 1.93818 -0.00006 -0.00015 -0.00026 -0.00042 1.93777 A48 1.93961 -0.00018 -0.00010 -0.00112 -0.00123 1.93838 A49 1.91256 0.00012 -0.00073 0.00041 -0.00032 1.91223 A50 1.89145 0.00014 0.00049 0.00101 0.00150 1.89295 A51 1.89039 -0.00002 0.00028 -0.00000 0.00028 1.89067 A52 1.89032 0.00001 0.00025 0.00000 0.00025 1.89058 D1 1.52528 0.00005 -0.00005 0.00387 0.00383 1.52911 D2 -1.59264 0.00005 0.00124 0.00376 0.00499 -1.58764 D3 -2.63796 -0.00014 -0.00077 0.00093 0.00016 -2.63780 D4 0.52731 -0.00015 0.00052 0.00081 0.00133 0.52864 D5 -0.59894 0.00015 0.00005 0.00437 0.00442 -0.59452 D6 2.56633 0.00015 0.00133 0.00426 0.00559 2.57192 D7 -3.12154 -0.00002 0.00304 0.01715 0.02019 -3.10134 D8 -1.00942 -0.00000 0.00410 0.01622 0.02033 -0.98909 D9 1.01712 0.00014 0.00488 0.01874 0.02362 1.04074 D10 1.02980 0.00004 0.00308 0.01855 0.02163 1.05143 D11 -3.14127 0.00006 0.00414 0.01762 0.02176 -3.11951 D12 -1.11473 0.00020 0.00492 0.02014 0.02506 -1.08967 D13 -0.99227 0.00001 0.00319 0.01814 0.02133 -0.97094 D14 1.11984 0.00003 0.00426 0.01720 0.02146 1.14131 D15 -3.13680 0.00017 0.00504 0.01972 0.02476 -3.11204 D16 -3.11734 0.00003 0.00142 0.00114 0.00256 -3.11478 D17 0.02965 0.00007 0.00213 0.00267 0.00480 0.03444 D18 0.00114 0.00003 0.00017 0.00127 0.00144 0.00258 D19 -3.13506 0.00008 0.00088 0.00280 0.00367 -3.13138 D20 3.11764 -0.00003 -0.00143 -0.00121 -0.00264 3.11500 D21 -0.02883 -0.00008 -0.00210 -0.00287 -0.00497 -0.03380 D22 -0.00086 -0.00004 -0.00018 -0.00134 -0.00152 -0.00238 D23 3.13586 -0.00008 -0.00085 -0.00300 -0.00385 3.13201 D24 -0.00095 0.00001 -0.00007 0.00049 0.00041 -0.00053 D25 -3.13619 -0.00001 0.00052 -0.00034 0.00018 -3.13600 D26 3.13525 -0.00003 -0.00078 -0.00105 -0.00183 3.13342 D27 0.00001 -0.00005 -0.00019 -0.00187 -0.00206 -0.00205 D28 0.00044 -0.00006 -0.00002 -0.00218 -0.00220 -0.00177 D29 -3.13574 -0.00004 0.00053 -0.00142 -0.00089 -3.13664 D30 3.13566 -0.00004 -0.00062 -0.00135 -0.00197 3.13369 D31 -0.00052 -0.00002 -0.00007 -0.00059 -0.00066 -0.00118 D32 -0.00015 0.00006 0.00001 0.00211 0.00212 0.00197 D33 -3.13589 0.00004 0.00059 0.00132 0.00191 -3.13397 D34 3.13603 0.00004 -0.00053 0.00134 0.00081 3.13684 D35 0.00029 0.00002 0.00004 0.00056 0.00060 0.00089 D36 0.00037 -0.00001 0.00009 -0.00034 -0.00025 0.00012 D37 -3.13634 0.00004 0.00076 0.00132 0.00209 -3.13425 D38 3.13612 0.00001 -0.00049 0.00045 -0.00004 3.13608 D39 -0.00059 0.00006 0.00019 0.00211 0.00230 0.00171 D40 -1.63018 -0.00090 -0.01076 -0.11267 -0.12344 -1.75362 D41 1.48050 -0.00087 -0.01087 -0.11108 -0.12195 1.35854 D42 2.55063 -0.00056 -0.01018 -0.10882 -0.11899 2.43164 D43 -0.62187 -0.00053 -0.01029 -0.10722 -0.11751 -0.73938 D44 0.50057 -0.00087 -0.01298 -0.11284 -0.12581 0.37475 D45 -2.67194 -0.00085 -0.01309 -0.11125 -0.12433 -2.79627 D46 3.10652 0.00009 -0.00078 0.00332 0.00254 3.10906 D47 -0.04400 0.00009 -0.00108 0.00354 0.00246 -0.04154 D48 -0.00416 0.00006 -0.00070 0.00168 0.00098 -0.00318 D49 3.12851 0.00006 -0.00100 0.00190 0.00090 3.12940 D50 0.00241 0.00018 -0.00077 0.00732 0.00657 0.00897 D51 -3.13369 -0.00020 0.00020 -0.00820 -0.00802 3.14148 D52 -3.13060 0.00017 -0.00049 0.00705 0.00657 -3.12403 D53 0.01649 -0.00021 0.00047 -0.00847 -0.00801 0.00848 D54 3.14017 0.00018 -0.00156 0.00737 0.00579 -3.13723 D55 0.00390 -0.00019 -0.00063 -0.00767 -0.00827 -0.00438 D56 3.12715 0.00002 0.00039 0.00250 0.00289 3.13003 D57 -1.03361 0.00004 0.00221 0.00168 0.00387 -1.02974 D58 1.00331 0.00005 -0.00160 0.00368 0.00209 1.00540 D59 -1.04832 -0.00002 -0.00087 -0.00382 -0.00470 -1.05302 D60 1.05860 -0.00001 -0.00043 -0.00348 -0.00391 1.05469 D61 -3.13604 -0.00003 -0.00066 -0.00392 -0.00458 -3.14062 D62 -3.13970 0.00026 -0.00107 0.00132 0.00025 -3.13945 D63 -1.03278 0.00028 -0.00063 0.00166 0.00104 -1.03174 D64 1.05576 0.00026 -0.00086 0.00122 0.00037 1.05614 D65 1.04383 -0.00029 -0.00060 -0.00862 -0.00923 1.03461 D66 -3.13242 -0.00027 -0.00016 -0.00827 -0.00844 -3.14086 D67 -1.04389 -0.00029 -0.00038 -0.00871 -0.00911 -1.05299 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.268685 0.001800 NO RMS Displacement 0.088599 0.001200 NO Predicted change in Energy=-5.352325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046604 0.044525 0.008040 2 6 0 0.033911 0.029218 1.518084 3 6 0 1.221312 -0.106684 2.244243 4 6 0 1.208619 -0.152894 3.636150 5 6 0 0.002684 -0.062895 4.327843 6 6 0 -1.187223 0.075511 3.617196 7 6 0 -1.168915 0.120953 2.225028 8 1 0 -2.099705 0.235781 1.680725 9 1 0 -2.129278 0.153411 4.145822 10 1 0 -0.008881 -0.094004 5.410018 11 1 0 2.139919 -0.253324 4.179796 12 1 0 2.165893 -0.169873 1.715314 13 6 0 -0.042175 -1.377253 -0.604652 14 6 0 0.026953 -1.352639 -2.100375 15 6 0 -1.027378 -1.451009 -2.910303 16 6 0 -0.876815 -1.377129 -4.377561 17 8 0 0.160028 -1.236121 -4.985671 18 8 0 -2.080391 -1.501549 -4.985033 19 6 0 -2.071162 -1.451608 -6.427789 20 6 0 -3.496185 -1.623839 -6.906570 21 1 0 -3.904927 -2.581711 -6.582263 22 1 0 -4.136878 -0.827922 -6.524757 23 1 0 -3.521727 -1.591391 -7.997321 24 1 0 -1.646252 -0.496829 -6.741520 25 1 0 -1.415008 -2.239263 -6.800947 26 1 0 -2.030130 -1.596553 -2.526540 27 1 0 1.002157 -1.219042 -2.560298 28 1 0 0.785210 -1.971946 -0.208717 29 1 0 -0.968414 -1.852635 -0.273696 30 1 0 -0.790738 0.637148 -0.366250 31 1 0 0.958975 0.529945 -0.348267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510175 0.000000 3 C 2.530496 1.398463 0.000000 4 C 3.814766 2.428849 1.392732 0.000000 5 C 4.321362 2.811442 2.414200 1.393132 0.000000 6 C 3.814354 2.428906 2.778352 2.406780 1.392858 7 C 2.529499 1.398205 2.401120 2.778296 2.414182 8 H 2.727837 2.149753 3.385851 3.862611 3.393594 9 H 4.676276 3.405850 3.861361 3.390449 2.150624 10 H 5.404039 3.894119 3.396420 2.152297 1.082684 11 H 4.676990 3.405850 2.147489 1.083031 2.150803 12 H 2.729861 2.150322 1.084431 2.146223 3.393556 13 C 1.550718 2.547539 3.365553 4.587803 5.104807 14 C 2.529400 3.873348 4.674890 5.978582 6.556372 15 C 3.450621 4.788321 5.782142 7.038525 7.441683 16 C 4.701840 6.129100 7.061477 8.370625 8.847869 17 O 5.156556 6.626901 7.394160 8.752641 9.388437 18 O 5.643157 7.007428 8.069035 9.325302 9.650833 19 C 6.938532 8.352309 9.373011 10.664262 11.041421 20 C 7.946484 9.282724 10.406436 11.638205 11.869737 21 H 8.120579 9.378007 10.502919 11.681759 11.859354 22 H 7.806415 9.100410 10.301735 11.501045 11.640454 23 H 8.915997 10.286489 11.383778 12.640534 12.909974 24 H 6.979640 8.445160 9.440289 10.768686 11.199914 25 H 7.329003 8.743663 9.659893 10.962178 11.427877 26 H 3.664704 4.823109 5.962546 7.110021 7.312114 27 H 3.017622 4.373654 4.936495 6.290888 7.055644 28 H 2.158397 2.747899 3.112298 4.274485 4.983693 29 H 2.169989 2.785049 3.766067 4.787012 5.031934 30 H 1.091987 2.144840 3.378802 4.543215 4.811869 31 H 1.093164 2.142367 2.682391 4.050206 4.809569 6 7 8 9 10 6 C 0.000000 7 C 1.393029 0.000000 8 H 2.146678 1.084352 0.000000 9 H 1.083042 2.147742 2.466650 0.000000 10 H 2.152077 3.396475 4.288114 2.481026 0.000000 11 H 3.390358 3.861293 4.945603 4.288663 2.481163 12 H 3.862740 3.386050 4.284982 4.945743 4.287917 13 C 4.609301 3.394297 3.472500 5.409799 6.150129 14 C 6.017014 4.723419 4.619791 6.777352 7.615211 15 C 6.705525 5.372404 5.007263 7.319648 8.491557 16 C 8.131584 6.776707 6.387470 8.749816 9.909411 17 O 8.805952 7.456670 7.191226 9.516086 10.459604 18 O 8.791087 7.446360 6.888470 9.279752 10.692493 19 C 10.198782 8.840715 8.282276 10.694891 12.092549 20 C 10.907279 9.583661 8.896627 11.277518 12.891858 21 H 10.884655 9.610335 8.914823 11.212744 12.852341 22 H 10.600749 9.288052 8.521237 10.902052 12.649816 23 H 11.963506 10.628465 9.951145 12.346626 13.940552 24 H 10.384665 9.000471 8.466200 10.917432 12.267971 25 H 10.674632 9.332706 8.861908 11.227948 12.477459 26 H 6.422755 5.125321 4.589485 6.898740 8.326587 27 H 6.680620 5.422960 5.452003 7.527387 8.112573 28 H 4.766569 3.757918 4.094726 5.654502 5.977242 29 H 4.347950 3.190435 3.075884 4.990387 6.026449 30 H 4.042336 2.669119 2.462640 4.731224 5.874619 31 H 4.531840 3.364081 3.682236 5.465886 5.872299 11 12 13 14 15 11 H 0.000000 12 H 2.466031 0.000000 13 C 5.377331 3.422802 0.000000 14 C 6.716671 4.531388 1.497522 0.000000 15 C 7.857208 5.764948 2.508404 1.333145 0.000000 16 C 9.142865 6.916550 3.864126 2.450097 1.476812 17 O 9.428237 7.075562 4.387954 2.890713 2.400680 18 O 10.166768 8.043565 4.832961 3.575518 2.327208 19 C 11.475624 9.268527 6.166947 4.810238 3.669086 20 C 12.512054 10.416815 7.190630 5.965364 4.700535 21 H 12.561189 10.560379 7.218269 6.087497 4.800215 22 H 12.422391 10.395033 7.219142 6.098195 4.808483 23 H 13.495437 11.344823 8.173414 6.886516 5.667383 24 H 11.561553 9.282100 6.403855 5.007220 3.996459 25 H 11.711455 9.467414 6.404827 4.996071 3.988572 26 H 8.010526 6.134766 2.773754 2.114877 1.083499 27 H 6.903331 4.553668 2.222659 1.086463 2.072517 28 H 4.903870 2.975844 1.093156 2.129992 3.294757 29 H 5.661548 4.075749 1.092446 2.139511 2.667673 30 H 5.481626 3.704843 2.162174 2.763162 3.299789 31 H 4.744628 2.490936 2.169203 2.735447 3.799185 16 17 18 19 20 16 C 0.000000 17 O 1.210258 0.000000 18 O 1.353920 2.256088 0.000000 19 C 2.373909 2.665398 1.443649 0.000000 20 C 3.649363 4.148262 2.389923 1.513138 0.000000 21 H 3.934615 4.569856 2.654586 2.159558 1.090763 22 H 3.942092 4.582446 2.655873 2.159993 1.090757 23 H 4.488221 4.769861 3.340569 2.141754 1.091532 24 H 2.637283 2.625300 2.069586 1.091137 2.172475 25 H 2.627874 2.604277 2.069903 1.090956 2.172833 26 H 2.191932 3.312708 2.460841 3.904156 4.618953 27 H 2.618773 2.567471 3.932080 4.945388 6.268096 28 H 4.527185 4.873560 5.589825 6.863415 7.956932 29 H 4.132337 4.884279 4.853499 6.264961 7.101901 30 H 4.489470 5.074658 5.250751 6.537939 7.430161 31 H 4.821024 5.026214 5.904601 7.075936 8.215752 21 22 23 24 25 21 H 0.000000 22 H 1.769996 0.000000 23 H 1.769170 1.769107 0.000000 24 H 3.077940 2.521870 2.508488 0.000000 25 H 2.522854 3.078432 2.507851 1.758716 0.000000 26 H 4.575401 4.584203 5.670479 4.372964 4.366006 27 H 6.489418 6.502276 7.082753 5.001827 4.986646 28 H 7.936706 8.088765 8.908248 7.124991 6.954848 29 H 6.996620 7.082723 8.138921 6.643073 6.553925 30 H 7.661465 7.160328 8.405827 6.531606 7.075930 31 H 8.497215 8.121610 9.115085 6.979624 7.412246 26 27 28 29 30 26 H 0.000000 27 H 3.055883 0.000000 28 H 3.665974 2.478682 0.000000 29 H 2.503623 3.084338 1.758879 0.000000 30 H 3.345500 3.387295 3.052180 2.497830 0.000000 31 H 4.266335 2.820266 2.511798 3.065465 1.753086 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511063 -0.362221 0.643691 2 6 0 -2.957348 -0.028273 0.365543 3 6 0 -3.902301 -1.040180 0.168546 4 6 0 -5.230150 -0.734286 -0.119462 5 6 0 -5.636715 0.594772 -0.214987 6 6 0 -4.706503 1.612661 -0.018356 7 6 0 -3.379551 1.301180 0.269238 8 1 0 -2.664082 2.100481 0.427488 9 1 0 -5.014044 2.649077 -0.083476 10 1 0 -6.669463 0.834682 -0.434257 11 1 0 -5.947373 -1.532926 -0.263412 12 1 0 -3.597360 -2.077792 0.248318 13 6 0 -0.677791 -0.535084 -0.652650 14 6 0 0.740506 -0.920024 -0.364852 15 6 0 1.772859 -0.076590 -0.376628 16 6 0 3.137619 -0.530210 -0.041020 17 8 0 3.465618 -1.656093 0.258195 18 8 0 4.013194 0.499348 -0.121496 19 6 0 5.390117 0.186284 0.178834 20 6 0 6.199571 1.454457 0.017259 21 1 0 6.131273 1.835052 -1.002666 22 1 0 5.851806 2.231068 0.699671 23 1 0 7.248737 1.248927 0.237372 24 1 0 5.445082 -0.208054 1.194735 25 1 0 5.724765 -0.602770 -0.496141 26 1 0 1.653531 0.967739 -0.639511 27 1 0 0.941155 -1.954924 -0.101939 28 1 0 -1.151584 -1.308798 -1.262469 29 1 0 -0.711627 0.393791 -1.226656 30 1 0 -1.055501 0.425620 1.247186 31 1 0 -1.451307 -1.282125 1.231240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1584368 0.1575800 0.1493791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.3495995841 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.58D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 -0.008667 0.000233 0.000326 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.670843360 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685763 -0.000218812 0.000153701 2 6 -0.000113348 -0.000241210 0.001506686 3 6 -0.001895807 0.000137318 0.001213955 4 6 -0.001878066 0.000245362 -0.001203104 5 6 0.000003910 0.000117472 -0.002279404 6 6 0.001927201 -0.000119870 -0.001134669 7 6 0.001886930 -0.000252953 0.001242112 8 1 -0.000402876 0.000074660 -0.000207942 9 1 -0.000403277 0.000014343 0.000246336 10 1 -0.000003926 -0.000060049 0.000477423 11 1 0.000399307 -0.000054065 0.000254237 12 1 0.000417601 -0.000016787 -0.000201185 13 6 0.000047729 0.000367238 -0.000571375 14 6 -0.001561266 0.000017206 0.000848028 15 6 0.001857636 -0.000469812 0.000965998 16 6 -0.000404523 -0.001338249 -0.002352732 17 8 -0.000069824 0.000498266 0.001222665 18 8 -0.000204945 0.000261481 0.000974337 19 6 0.000131676 0.000139169 -0.001043466 20 6 0.000584357 0.000055016 0.000295984 21 1 -0.000236838 -0.000421918 0.000091760 22 1 -0.000329954 0.000344811 0.000140078 23 1 -0.000152265 -0.000002292 -0.000510274 24 1 -0.000035738 0.000462178 0.000071006 25 1 0.000070599 -0.000515200 0.000085084 26 1 -0.000552993 0.000104095 -0.000051296 27 1 0.000443329 0.001198875 -0.000025514 28 1 0.000244135 -0.001007763 0.000149262 29 1 -0.000445617 0.000176418 0.000068280 30 1 -0.000366175 0.000336304 -0.000175654 31 1 0.000357269 0.000168769 -0.000250316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352732 RMS 0.000766500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834480 RMS 0.000476145 Search for a local minimum. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.42D-04 DEPred=-5.35D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.4270D+00 9.3017D-01 Trust test= 1.39D+00 RLast= 3.10D-01 DXMaxT set to 9.30D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00301 0.00314 0.00574 0.01488 Eigenvalues --- 0.01508 0.01897 0.02026 0.02599 0.02607 Eigenvalues --- 0.02722 0.02814 0.02826 0.02832 0.02839 Eigenvalues --- 0.02848 0.02857 0.02858 0.02861 0.02861 Eigenvalues --- 0.04044 0.04140 0.05228 0.05415 0.05451 Eigenvalues --- 0.05481 0.05501 0.05657 0.09237 0.09300 Eigenvalues --- 0.11370 0.12770 0.12835 0.13668 0.15889 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16034 0.21454 Eigenvalues --- 0.21893 0.21947 0.21979 0.22000 0.22000 Eigenvalues --- 0.22016 0.23470 0.24962 0.24992 0.25449 Eigenvalues --- 0.26465 0.28978 0.29109 0.30862 0.31269 Eigenvalues --- 0.31778 0.31880 0.31983 0.32032 0.32074 Eigenvalues --- 0.32101 0.32119 0.32220 0.32609 0.33127 Eigenvalues --- 0.33208 0.33252 0.33266 0.33298 0.33312 Eigenvalues --- 0.33821 0.42448 0.49244 0.50370 0.50595 Eigenvalues --- 0.50686 0.56184 0.56636 0.56827 0.56918 Eigenvalues --- 0.61104 1.01969 RFO step: Lambda=-6.14239027D-04 EMin= 2.40560818D-03 Quartic linear search produced a step of 0.89867. Iteration 1 RMS(Cart)= 0.12439552 RMS(Int)= 0.00722549 Iteration 2 RMS(Cart)= 0.02231222 RMS(Int)= 0.00012246 Iteration 3 RMS(Cart)= 0.00020862 RMS(Int)= 0.00004252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 -0.00008 -0.00256 0.00019 -0.00237 2.85145 R2 2.93043 0.00001 0.00469 -0.00080 0.00390 2.93433 R3 2.06356 0.00052 0.00216 0.00079 0.00295 2.06651 R4 2.06578 0.00045 0.00203 0.00050 0.00253 2.06831 R5 2.64271 -0.00165 0.00187 -0.00328 -0.00141 2.64130 R6 2.64222 -0.00167 0.00184 -0.00332 -0.00148 2.64075 R7 2.63188 -0.00183 0.00094 -0.00361 -0.00267 2.62921 R8 2.04928 0.00046 0.00151 0.00084 0.00235 2.05163 R9 2.63264 -0.00177 0.00117 -0.00347 -0.00230 2.63034 R10 2.04663 0.00048 0.00194 0.00064 0.00258 2.04921 R11 2.63212 -0.00180 0.00109 -0.00351 -0.00242 2.62970 R12 2.04598 0.00048 0.00184 0.00069 0.00252 2.04850 R13 2.63244 -0.00181 0.00105 -0.00354 -0.00250 2.62995 R14 2.04665 0.00047 0.00192 0.00063 0.00255 2.04921 R15 2.04913 0.00046 0.00151 0.00081 0.00232 2.05144 R16 2.82991 -0.00073 -0.00115 -0.00443 -0.00558 2.82433 R17 2.06577 0.00079 0.00236 0.00223 0.00459 2.07036 R18 2.06442 0.00032 0.00053 0.00039 0.00092 2.06534 R19 2.51928 -0.00039 0.00070 -0.00207 -0.00137 2.51791 R20 2.05312 0.00056 -0.00027 0.00208 0.00181 2.05493 R21 2.79077 0.00093 0.02319 0.00061 0.02380 2.81458 R22 2.04752 0.00048 -0.00138 0.00190 0.00053 2.04804 R23 2.28706 -0.00062 -0.00536 0.00067 -0.00469 2.28237 R24 2.55854 0.00008 -0.00265 0.00013 -0.00253 2.55601 R25 2.72810 0.00087 0.00925 0.00179 0.01104 2.73915 R26 2.85942 0.00012 -0.00308 0.00071 -0.00238 2.85704 R27 2.06195 0.00037 0.00273 -0.00047 0.00225 2.06420 R28 2.06161 0.00039 0.00266 -0.00036 0.00230 2.06391 R29 2.06124 0.00049 0.00166 0.00073 0.00239 2.06363 R30 2.06123 0.00049 0.00162 0.00080 0.00241 2.06364 R31 2.06270 0.00051 0.00203 0.00078 0.00281 2.06551 A1 1.96632 -0.00033 -0.00184 -0.00096 -0.00279 1.96353 A2 1.91961 0.00008 0.00120 0.00036 0.00155 1.92116 A3 1.91498 0.00018 0.00211 0.00096 0.00307 1.91805 A4 1.89468 0.00014 -0.00227 0.00119 -0.00108 1.89360 A5 1.90300 0.00001 -0.00062 -0.00103 -0.00165 1.90136 A6 1.86218 -0.00007 0.00155 -0.00051 0.00104 1.86322 A7 2.10954 0.00000 0.00036 -0.00010 0.00026 2.10980 A8 2.10846 0.00009 0.00042 0.00046 0.00088 2.10934 A9 2.06493 -0.00009 -0.00081 -0.00037 -0.00118 2.06375 A10 2.11114 0.00003 0.00030 0.00023 0.00053 2.11167 A11 2.08515 0.00001 -0.00050 0.00012 -0.00039 2.08476 A12 2.08686 -0.00005 0.00019 -0.00034 -0.00015 2.08672 A13 2.09665 0.00000 0.00017 -0.00003 0.00014 2.09679 A14 2.09083 0.00002 -0.00017 0.00016 -0.00001 2.09082 A15 2.09569 -0.00002 -0.00000 -0.00012 -0.00012 2.09556 A16 2.08587 0.00002 -0.00012 -0.00001 -0.00013 2.08574 A17 2.09863 -0.00002 0.00004 -0.00004 0.00000 2.09863 A18 2.09867 -0.00001 0.00007 0.00006 0.00013 2.09880 A19 2.09660 0.00000 0.00006 -0.00001 0.00005 2.09665 A20 2.09578 -0.00002 0.00006 -0.00012 -0.00006 2.09572 A21 2.09079 0.00002 -0.00012 0.00013 0.00002 2.09081 A22 2.11118 0.00003 0.00039 0.00020 0.00058 2.11176 A23 2.08471 0.00001 -0.00069 0.00009 -0.00060 2.08411 A24 2.08728 -0.00004 0.00029 -0.00029 -0.00000 2.08728 A25 1.95726 -0.00047 -0.00412 -0.00186 -0.00599 1.95126 A26 1.88846 0.00015 -0.00314 0.00004 -0.00312 1.88534 A27 1.90479 0.00035 0.00102 0.00492 0.00594 1.91073 A28 1.91321 0.00001 0.00388 -0.00415 -0.00031 1.91290 A29 1.92717 0.00011 -0.00080 0.00214 0.00134 1.92851 A30 1.87053 -0.00014 0.00348 -0.00108 0.00240 1.87293 A31 2.17619 0.00101 -0.00066 0.00618 0.00552 2.18170 A32 2.05586 -0.00073 0.00254 -0.00563 -0.00309 2.05278 A33 2.05078 -0.00028 -0.00185 -0.00049 -0.00234 2.04844 A34 2.11681 0.00002 -0.00565 -0.00064 -0.00629 2.11051 A35 2.12545 0.00024 0.00992 0.00136 0.01128 2.13674 A36 2.04089 -0.00026 -0.00427 -0.00072 -0.00499 2.03590 A37 2.20481 -0.00144 0.00067 -0.00768 -0.00727 2.19754 A38 1.92895 0.00053 0.00502 -0.00302 0.00174 1.93069 A39 2.14939 0.00092 -0.00571 0.01113 0.00515 2.15454 A40 2.02588 0.00004 -0.00267 0.00051 -0.00215 2.02373 A41 1.88206 -0.00010 -0.00205 -0.00172 -0.00376 1.87830 A42 1.89664 -0.00001 -0.00443 0.00008 -0.00434 1.89230 A43 1.89727 -0.00005 -0.00394 -0.00124 -0.00518 1.89209 A44 1.95559 -0.00004 0.00390 -0.00016 0.00371 1.95930 A45 1.95629 -0.00002 0.00353 -0.00006 0.00343 1.95972 A46 1.87465 0.00021 0.00254 0.00306 0.00554 1.88018 A47 1.93777 0.00006 -0.00037 0.00079 0.00042 1.93818 A48 1.93838 0.00003 -0.00110 0.00071 -0.00039 1.93799 A49 1.91223 0.00018 -0.00029 0.00127 0.00098 1.91321 A50 1.89295 -0.00005 0.00135 -0.00086 0.00048 1.89343 A51 1.89067 -0.00012 0.00025 -0.00105 -0.00080 1.88987 A52 1.89058 -0.00010 0.00023 -0.00096 -0.00073 1.88984 D1 1.52911 -0.00003 0.00344 -0.00037 0.00307 1.53218 D2 -1.58764 -0.00003 0.00449 0.00030 0.00479 -1.58285 D3 -2.63780 -0.00001 0.00014 0.00076 0.00089 -2.63691 D4 0.52864 -0.00001 0.00119 0.00142 0.00261 0.53125 D5 -0.59452 0.00006 0.00397 0.00092 0.00489 -0.58962 D6 2.57192 0.00006 0.00502 0.00158 0.00661 2.57853 D7 -3.10134 0.00008 0.01814 -0.00095 0.01718 -3.08416 D8 -0.98909 -0.00010 0.01827 -0.00728 0.01100 -0.97809 D9 1.04074 0.00001 0.02123 -0.00589 0.01534 1.05608 D10 1.05143 0.00010 0.01944 -0.00161 0.01781 1.06924 D11 -3.11951 -0.00008 0.01956 -0.00793 0.01163 -3.10788 D12 -1.08967 0.00003 0.02252 -0.00655 0.01597 -1.07370 D13 -0.97094 0.00009 0.01917 -0.00110 0.01806 -0.95288 D14 1.14131 -0.00009 0.01929 -0.00742 0.01188 1.15319 D15 -3.11204 0.00002 0.02225 -0.00604 0.01621 -3.09583 D16 -3.11478 0.00001 0.00230 0.00103 0.00333 -3.11145 D17 0.03444 0.00001 0.00431 0.00052 0.00483 0.03927 D18 0.00258 0.00001 0.00129 0.00039 0.00168 0.00426 D19 -3.13138 0.00001 0.00330 -0.00012 0.00318 -3.12820 D20 3.11500 -0.00001 -0.00237 -0.00115 -0.00353 3.11147 D21 -0.03380 -0.00001 -0.00447 -0.00078 -0.00525 -0.03904 D22 -0.00238 -0.00001 -0.00136 -0.00050 -0.00187 -0.00425 D23 3.13201 -0.00001 -0.00346 -0.00013 -0.00359 3.12842 D24 -0.00053 0.00000 0.00037 -0.00014 0.00023 -0.00030 D25 -3.13600 -0.00002 0.00016 -0.00063 -0.00046 -3.13647 D26 3.13342 0.00001 -0.00164 0.00037 -0.00128 3.13215 D27 -0.00205 -0.00001 -0.00185 -0.00012 -0.00197 -0.00402 D28 -0.00177 -0.00001 -0.00198 0.00000 -0.00198 -0.00375 D29 -3.13664 -0.00003 -0.00080 -0.00108 -0.00188 -3.13852 D30 3.13369 0.00000 -0.00177 0.00049 -0.00129 3.13240 D31 -0.00118 -0.00001 -0.00059 -0.00059 -0.00118 -0.00237 D32 0.00197 0.00001 0.00191 -0.00011 0.00179 0.00376 D33 -3.13397 -0.00001 0.00172 -0.00056 0.00116 -3.13281 D34 3.13684 0.00003 0.00073 0.00096 0.00169 3.13853 D35 0.00089 0.00001 0.00054 0.00052 0.00106 0.00195 D36 0.00012 0.00000 -0.00022 0.00037 0.00015 0.00028 D37 -3.13425 0.00000 0.00188 -0.00000 0.00188 -3.13238 D38 3.13608 0.00002 -0.00004 0.00082 0.00078 3.13687 D39 0.00171 0.00002 0.00206 0.00044 0.00251 0.00421 D40 -1.75362 -0.00075 -0.11093 -0.12400 -0.23493 -1.98855 D41 1.35854 -0.00071 -0.10960 -0.12137 -0.23097 1.12758 D42 2.43164 -0.00064 -0.10693 -0.12002 -0.22695 2.20469 D43 -0.73938 -0.00060 -0.10560 -0.11739 -0.22299 -0.96237 D44 0.37475 -0.00055 -0.11307 -0.11745 -0.23052 0.14424 D45 -2.79627 -0.00051 -0.11173 -0.11482 -0.22655 -3.02282 D46 3.10906 0.00014 0.00228 0.00787 0.01016 3.11922 D47 -0.04154 0.00014 0.00221 0.00787 0.01008 -0.03146 D48 -0.00318 0.00011 0.00088 0.00533 0.00621 0.00303 D49 3.12940 0.00011 0.00081 0.00533 0.00613 3.13554 D50 0.00897 -0.00034 0.00590 -0.02755 -0.02158 -0.01261 D51 3.14148 0.00030 -0.00720 0.02508 0.01781 -3.12389 D52 -3.12403 -0.00035 0.00590 -0.02756 -0.02159 3.13756 D53 0.00848 0.00030 -0.00720 0.02507 0.01780 0.02628 D54 -3.13723 -0.00028 0.00520 -0.02348 -0.01841 3.12755 D55 -0.00438 0.00033 -0.00743 0.02706 0.01975 0.01538 D56 3.13003 0.00003 0.00259 0.00281 0.00541 3.13544 D57 -1.02974 -0.00007 0.00348 0.00164 0.00512 -1.02461 D58 1.00540 0.00014 0.00188 0.00464 0.00652 1.01192 D59 -1.05302 0.00002 -0.00422 0.00065 -0.00358 -1.05660 D60 1.05469 0.00001 -0.00351 0.00057 -0.00294 1.05175 D61 -3.14062 0.00001 -0.00411 0.00064 -0.00347 3.13909 D62 -3.13945 0.00011 0.00023 0.00176 0.00200 -3.13745 D63 -1.03174 0.00010 0.00093 0.00168 0.00263 -1.02910 D64 1.05614 0.00010 0.00034 0.00175 0.00211 1.05824 D65 1.03461 -0.00012 -0.00829 -0.00204 -0.01036 1.02425 D66 -3.14086 -0.00013 -0.00759 -0.00212 -0.00972 3.13260 D67 -1.05299 -0.00013 -0.00818 -0.00205 -0.01025 -1.06325 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.499853 0.001800 NO RMS Displacement 0.145349 0.001200 NO Predicted change in Energy=-5.870046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069047 0.108988 0.049968 2 6 0 0.070135 0.050544 1.557756 3 6 0 1.246135 -0.216110 2.264533 4 6 0 1.242793 -0.305755 3.652958 5 6 0 0.057994 -0.129116 4.361818 6 6 0 -1.119649 0.141767 3.671695 7 6 0 -1.110841 0.230383 2.282839 8 1 0 -2.032881 0.450609 1.753858 9 1 0 -2.046398 0.289090 4.215149 10 1 0 0.053965 -0.195768 5.443778 11 1 0 2.167341 -0.508749 4.182034 12 1 0 2.177193 -0.346744 1.721621 13 6 0 -0.162817 -1.282709 -0.598524 14 6 0 -0.082466 -1.220536 -2.089637 15 6 0 -1.101484 -1.439359 -2.919733 16 6 0 -0.925530 -1.325486 -4.394322 17 8 0 0.096392 -1.027323 -4.964849 18 8 0 -2.092737 -1.567651 -5.033436 19 6 0 -2.056610 -1.469160 -6.479127 20 6 0 -3.443492 -1.781231 -6.993861 21 1 0 -3.749219 -2.790510 -6.710290 22 1 0 -4.176269 -1.073912 -6.599811 23 1 0 -3.453910 -1.713601 -8.084738 24 1 0 -1.732340 -0.461441 -6.748447 25 1 0 -1.308151 -2.170659 -6.854027 26 1 0 -2.088956 -1.714368 -2.567822 27 1 0 0.874541 -0.954531 -2.532201 28 1 0 0.603834 -1.966257 -0.217321 29 1 0 -1.133349 -1.674351 -0.283592 30 1 0 -0.713260 0.788873 -0.298745 31 1 0 1.021072 0.513450 -0.307795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508920 0.000000 3 C 2.528937 1.397718 0.000000 4 C 3.811985 2.427334 1.391320 0.000000 5 C 4.318433 2.809838 2.412022 1.391916 0.000000 6 C 3.811952 2.427477 2.775808 2.404529 1.391578 7 C 2.528356 1.397423 2.398963 2.775656 2.411963 8 H 2.727278 2.149694 3.384856 3.861180 3.392535 9 H 4.675070 3.405636 3.860169 3.389495 2.150552 10 H 5.402434 3.893854 3.395480 2.152312 1.084019 11 H 4.675297 3.405572 2.147340 1.084397 2.150764 12 H 2.728808 2.150438 1.085674 2.145891 3.392493 13 C 1.552780 2.545854 3.364503 4.583152 5.097502 14 C 2.523589 3.865540 4.661850 5.964104 6.544631 15 C 3.547767 4.862140 5.821020 7.069722 7.488799 16 C 4.774790 6.189672 7.091347 8.396440 8.892053 17 O 5.142018 6.611117 7.365049 8.723618 9.369897 18 O 5.772818 7.123228 8.138494 9.389972 9.745040 19 C 7.045428 8.451274 9.430263 10.719083 11.126247 20 C 8.094838 9.425027 10.495717 11.725744 11.997556 21 H 8.287782 9.540421 10.589077 11.768225 12.007059 22 H 7.977563 9.265108 10.426643 11.622202 11.788932 23 H 9.050221 10.416755 11.464742 12.720635 13.029229 24 H 7.056120 8.514931 9.495542 10.819653 11.258495 25 H 7.399907 8.808604 9.669167 10.971870 11.481700 26 H 3.851549 4.979657 6.059642 7.196030 7.425788 27 H 2.906457 4.287772 4.867444 6.229985 6.991105 28 H 2.159649 2.739200 3.104056 4.259648 4.964024 29 H 2.176539 2.795389 3.779068 4.797452 5.038540 30 H 1.093549 2.146027 3.379292 4.543162 4.812316 31 H 1.094503 2.144491 2.683241 4.050657 4.810997 6 7 8 9 10 6 C 0.000000 7 C 1.391708 0.000000 8 H 2.146504 1.085578 0.000000 9 H 1.084394 2.147681 2.466622 0.000000 10 H 2.152110 3.395573 4.288151 2.481157 0.000000 11 H 3.389383 3.860017 4.945531 4.288734 2.481192 12 H 3.861425 3.385145 4.285036 4.945775 4.287814 13 C 4.602112 3.389757 3.469183 5.402766 6.143114 14 C 6.010371 4.720304 4.622693 6.773944 7.604019 15 C 6.778438 5.463962 5.126591 7.401820 8.534044 16 C 8.200680 6.858539 6.494679 8.830979 9.951075 17 O 8.799740 7.454410 7.201327 9.518239 10.441878 18 O 8.924590 7.597692 7.081264 9.433237 10.782504 19 C 10.320474 8.975243 8.453882 10.837855 12.175046 20 C 11.083874 9.774714 9.137479 11.483903 13.016942 21 H 11.103986 9.846990 9.224558 11.478186 12.996856 22 H 10.785390 9.486807 8.757971 11.106641 12.795079 23 H 12.128680 10.805355 10.173549 12.541096 14.058085 24 H 10.455554 9.079042 8.556363 10.993742 12.325251 25 H 10.778389 9.449141 9.027290 11.363188 12.529628 26 H 6.581517 5.316736 4.833962 7.072790 8.431132 27 H 6.608100 5.341383 5.366361 7.456890 8.053900 28 H 4.747484 3.743814 4.084000 5.635345 5.956931 29 H 4.352330 3.196106 3.078281 4.992738 6.033133 30 H 4.043303 2.671060 2.463535 4.733105 5.876626 31 H 4.534002 3.366981 3.685240 5.469619 5.875277 11 12 13 14 15 11 H 0.000000 12 H 2.465761 0.000000 13 C 5.374234 3.425602 0.000000 14 C 6.700905 4.516111 1.494569 0.000000 15 C 7.873141 5.786683 2.508714 1.332419 0.000000 16 C 9.153513 6.927451 3.871904 2.456287 1.489409 17 O 9.392722 7.035752 4.381462 2.887243 2.405656 18 O 10.207567 8.084164 4.845020 3.581568 2.338114 19 C 11.507585 9.297160 6.180834 4.819408 3.685437 20 C 12.569857 10.469455 7.204977 5.971792 4.711730 21 H 12.603763 10.592048 7.244959 6.104124 4.817098 22 H 12.522339 10.494831 7.222661 6.092814 4.809451 23 H 13.547096 11.390447 8.189039 6.895722 5.682111 24 H 11.605394 9.329504 6.399956 5.000282 4.001669 25 H 11.689125 9.434830 6.421181 5.010434 4.007016 26 H 8.070325 6.202398 2.788274 2.120974 1.083777 27 H 6.852080 4.490134 2.218765 1.087421 2.071211 28 H 4.891136 2.976202 1.095586 2.129008 3.238636 29 H 5.674064 4.091835 1.092931 2.138247 2.646786 30 H 5.482615 3.704892 2.164326 2.764583 3.461981 31 H 4.745249 2.488991 2.170785 2.720196 3.891135 16 17 18 19 20 16 C 0.000000 17 O 1.207778 0.000000 18 O 1.352583 2.255869 0.000000 19 C 2.376215 2.669022 1.449493 0.000000 20 C 3.647663 4.149222 2.390277 1.511880 0.000000 21 H 3.934872 4.576474 2.655402 2.159705 1.092027 22 H 3.936340 4.575030 2.653001 2.159569 1.092034 23 H 4.490268 4.775911 3.344329 2.142471 1.093020 24 H 2.634278 2.616430 2.072402 1.092329 2.174883 25 H 2.628852 2.617050 2.072136 1.092174 2.175061 26 H 2.200203 3.315647 2.469978 3.919118 4.629154 27 H 2.616364 2.555111 3.928973 4.943149 6.263806 28 H 4.494094 4.866017 5.534017 6.821678 7.895352 29 H 4.130738 4.883142 4.846939 6.267310 7.097598 30 H 4.614035 5.072143 5.465661 6.715685 7.673603 31 H 4.885760 4.991710 6.029798 7.175529 8.360705 21 22 23 24 25 21 H 0.000000 22 H 1.772367 0.000000 23 H 1.770888 1.770879 0.000000 24 H 3.081204 2.523886 2.513440 0.000000 25 H 2.522635 3.081166 2.515519 1.764231 0.000000 26 H 4.590708 4.585193 5.683261 4.378884 4.380572 27 H 6.496646 6.486169 7.081126 4.981536 4.992123 28 H 7.860478 8.023829 8.855810 7.097731 6.909655 29 H 7.027875 7.036654 8.139067 6.604868 6.591471 30 H 7.945875 7.427370 8.625266 6.648342 7.216955 31 H 8.640820 8.313936 9.244786 7.072036 7.448683 26 27 28 29 30 26 H 0.000000 27 H 3.059565 0.000000 28 H 3.583214 2.540776 0.000000 29 H 2.476386 3.099356 1.762784 0.000000 30 H 3.647940 3.247906 3.054850 2.498836 0.000000 31 H 4.443329 2.669162 2.516192 3.070602 1.756089 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562716 -0.395972 0.678237 2 6 0 -3.002482 -0.063069 0.373131 3 6 0 -3.909471 -1.063781 0.013180 4 6 0 -5.228670 -0.754911 -0.303179 5 6 0 -5.665717 0.566046 -0.264509 6 6 0 -4.775014 1.572304 0.096852 7 6 0 -3.456493 1.257963 0.412357 8 1 0 -2.771292 2.048788 0.701447 9 1 0 -5.107718 2.603580 0.137938 10 1 0 -6.693906 0.808297 -0.507901 11 1 0 -5.917227 -1.547238 -0.575250 12 1 0 -3.580880 -2.098242 -0.011465 13 6 0 -0.669244 -0.389315 -0.591719 14 6 0 0.735252 -0.797551 -0.284352 15 6 0 1.800530 -0.003013 -0.380445 16 6 0 3.159164 -0.497850 -0.023249 17 8 0 3.426515 -1.604107 0.381035 18 8 0 4.078563 0.482364 -0.176113 19 6 0 5.443887 0.129255 0.158903 20 6 0 6.305054 1.347352 -0.086885 21 1 0 6.260253 1.654603 -1.133840 22 1 0 5.984003 2.186235 0.534194 23 1 0 7.344967 1.117220 0.158701 24 1 0 5.470987 -0.192940 1.202281 25 1 0 5.742034 -0.720301 -0.459326 26 1 0 1.731708 1.022075 -0.725452 27 1 0 0.899559 -1.813735 0.066159 28 1 0 -1.104512 -1.086591 -1.316049 29 1 0 -0.688211 0.604816 -1.045417 30 1 0 -1.154503 0.323609 1.393368 31 1 0 -1.500357 -1.380984 1.151310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2731867 0.1545206 0.1474265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6498506745 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.60D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999921 -0.012518 0.000606 0.000339 Ang= -1.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671361800 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254597 -0.001225750 -0.000922375 2 6 -0.000114794 0.000162962 0.001447654 3 6 -0.000399674 0.000182456 -0.000098225 4 6 -0.000181643 -0.000009124 -0.000063449 5 6 0.000018087 0.000068895 -0.000236890 6 6 0.000175640 -0.000077097 -0.000123722 7 6 0.000451926 0.000038419 -0.000058839 8 1 0.000240083 -0.000144811 0.000184636 9 1 0.000352624 -0.000062213 -0.000198843 10 1 0.000005392 0.000032320 -0.000394733 11 1 -0.000355841 0.000077836 -0.000193914 12 1 -0.000274082 -0.000043013 0.000184737 13 6 0.000802516 0.002469253 0.000226430 14 6 -0.001720890 -0.000724835 0.000151842 15 6 0.001842665 -0.001241724 -0.006142344 16 6 -0.003770243 0.002958205 0.006050686 17 8 0.002612410 -0.000905941 -0.001105319 18 8 0.000372398 -0.001137047 -0.001046726 19 6 0.001043607 0.000152178 0.001698578 20 6 -0.000448938 -0.000107187 -0.000544551 21 1 0.000026568 0.000361307 -0.000086496 22 1 0.000186236 -0.000277686 -0.000146101 23 1 -0.000083430 -0.000044728 0.000392081 24 1 -0.000286006 -0.000594698 -0.000005168 25 1 -0.000530182 0.000365339 -0.000070740 26 1 -0.000003196 0.000225930 0.000532980 27 1 0.000220551 0.000357863 0.000304806 28 1 -0.000294932 -0.000491533 -0.000398552 29 1 0.000305777 -0.000145344 0.000175125 30 1 0.000405973 -0.000004487 0.000268236 31 1 -0.000344004 -0.000215744 0.000219194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006142344 RMS 0.001214860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005128844 RMS 0.000595366 Search for a local minimum. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.18D-04 DEPred=-5.87D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 1.5644D+00 1.6999D+00 Trust test= 8.83D-01 RLast= 5.67D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00298 0.00313 0.00574 0.01488 Eigenvalues --- 0.01508 0.01896 0.02026 0.02607 0.02722 Eigenvalues --- 0.02813 0.02821 0.02832 0.02837 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02861 0.03569 Eigenvalues --- 0.04064 0.04168 0.05261 0.05426 0.05461 Eigenvalues --- 0.05479 0.05508 0.05652 0.09180 0.09280 Eigenvalues --- 0.11381 0.12750 0.12817 0.13651 0.15969 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16053 0.21469 Eigenvalues --- 0.21826 0.21946 0.21979 0.22000 0.22000 Eigenvalues --- 0.22188 0.23473 0.24983 0.24994 0.25451 Eigenvalues --- 0.26716 0.28992 0.29091 0.30875 0.31321 Eigenvalues --- 0.31777 0.31869 0.31978 0.32032 0.32074 Eigenvalues --- 0.32100 0.32119 0.32219 0.32636 0.33099 Eigenvalues --- 0.33208 0.33252 0.33266 0.33298 0.33312 Eigenvalues --- 0.33891 0.43119 0.49704 0.50358 0.50603 Eigenvalues --- 0.53081 0.56184 0.56634 0.56827 0.57287 Eigenvalues --- 0.59512 1.03003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.79461700D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42003 -0.42003 Iteration 1 RMS(Cart)= 0.09110776 RMS(Int)= 0.00161669 Iteration 2 RMS(Cart)= 0.00360144 RMS(Int)= 0.00011161 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00011160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00044 -0.00100 0.00181 0.00081 2.85226 R2 2.93433 -0.00113 0.00164 -0.00439 -0.00276 2.93157 R3 2.06651 -0.00038 0.00124 -0.00129 -0.00006 2.06645 R4 2.06831 -0.00045 0.00106 -0.00147 -0.00041 2.06790 R5 2.64130 -0.00083 -0.00059 -0.00160 -0.00219 2.63911 R6 2.64075 -0.00085 -0.00062 -0.00162 -0.00225 2.63850 R7 2.62921 -0.00059 -0.00112 -0.00099 -0.00211 2.62710 R8 2.05163 -0.00032 0.00099 -0.00101 -0.00002 2.05160 R9 2.63034 -0.00065 -0.00097 -0.00113 -0.00210 2.62824 R10 2.04921 -0.00041 0.00108 -0.00130 -0.00021 2.04900 R11 2.62970 -0.00063 -0.00102 -0.00109 -0.00211 2.62760 R12 2.04850 -0.00040 0.00106 -0.00124 -0.00018 2.04832 R13 2.62995 -0.00062 -0.00105 -0.00108 -0.00213 2.62782 R14 2.04921 -0.00041 0.00107 -0.00128 -0.00021 2.04900 R15 2.05144 -0.00032 0.00097 -0.00101 -0.00004 2.05141 R16 2.82433 -0.00004 -0.00234 0.00051 -0.00183 2.82250 R17 2.07036 -0.00004 0.00193 -0.00044 0.00149 2.07185 R18 2.06534 -0.00017 0.00039 -0.00044 -0.00005 2.06529 R19 2.51791 -0.00040 -0.00058 -0.00050 -0.00107 2.51683 R20 2.05493 0.00016 0.00076 0.00041 0.00117 2.05610 R21 2.81458 -0.00513 0.01000 -0.01293 -0.00293 2.81164 R22 2.04804 0.00012 0.00022 0.00056 0.00078 2.04882 R23 2.28237 0.00251 -0.00197 0.00316 0.00120 2.28356 R24 2.55601 -0.00010 -0.00106 0.00029 -0.00077 2.55524 R25 2.73915 -0.00125 0.00464 -0.00440 0.00024 2.73938 R26 2.85704 0.00044 -0.00100 0.00186 0.00086 2.85790 R27 2.06420 -0.00063 0.00095 -0.00198 -0.00103 2.06317 R28 2.06391 -0.00057 0.00097 -0.00180 -0.00084 2.06307 R29 2.06363 -0.00036 0.00100 -0.00118 -0.00018 2.06346 R30 2.06364 -0.00036 0.00101 -0.00116 -0.00015 2.06350 R31 2.06551 -0.00039 0.00118 -0.00134 -0.00016 2.06535 A1 1.96353 0.00043 -0.00117 0.00230 0.00113 1.96466 A2 1.92116 -0.00033 0.00065 -0.00195 -0.00130 1.91986 A3 1.91805 -0.00011 0.00129 -0.00135 -0.00006 1.91799 A4 1.89360 0.00016 -0.00045 0.00266 0.00221 1.89581 A5 1.90136 -0.00019 -0.00069 -0.00085 -0.00154 1.89982 A6 1.86322 0.00002 0.00044 -0.00095 -0.00051 1.86271 A7 2.10980 -0.00009 0.00011 -0.00034 -0.00023 2.10957 A8 2.10934 -0.00001 0.00037 -0.00010 0.00027 2.10961 A9 2.06375 0.00010 -0.00050 0.00045 -0.00005 2.06370 A10 2.11167 -0.00002 0.00022 -0.00015 0.00008 2.11174 A11 2.08476 0.00004 -0.00016 0.00034 0.00017 2.08494 A12 2.08672 -0.00003 -0.00006 -0.00018 -0.00024 2.08647 A13 2.09679 -0.00003 0.00006 -0.00010 -0.00004 2.09675 A14 2.09082 0.00002 -0.00001 0.00012 0.00011 2.09093 A15 2.09556 0.00001 -0.00005 -0.00002 -0.00007 2.09549 A16 2.08574 -0.00002 -0.00006 0.00001 -0.00004 2.08569 A17 2.09863 0.00001 0.00000 -0.00001 -0.00001 2.09862 A18 2.09880 0.00001 0.00005 0.00000 0.00006 2.09886 A19 2.09665 -0.00001 0.00002 -0.00001 0.00001 2.09666 A20 2.09572 -0.00000 -0.00003 -0.00006 -0.00008 2.09563 A21 2.09081 0.00001 0.00001 0.00006 0.00007 2.09088 A22 2.11176 -0.00002 0.00025 -0.00020 0.00004 2.11180 A23 2.08411 0.00005 -0.00025 0.00041 0.00016 2.08427 A24 2.08728 -0.00003 -0.00000 -0.00020 -0.00020 2.08708 A25 1.95126 0.00094 -0.00252 0.00582 0.00329 1.95456 A26 1.88534 0.00013 -0.00131 0.00230 0.00099 1.88633 A27 1.91073 -0.00018 0.00250 0.00067 0.00316 1.91389 A28 1.91290 -0.00063 -0.00013 -0.00508 -0.00522 1.90768 A29 1.92851 -0.00018 0.00056 0.00050 0.00105 1.92956 A30 1.87293 -0.00010 0.00101 -0.00461 -0.00360 1.86933 A31 2.18170 0.00090 0.00232 0.00384 0.00615 2.18786 A32 2.05278 -0.00086 -0.00130 -0.00442 -0.00573 2.04705 A33 2.04844 -0.00005 -0.00098 0.00068 -0.00031 2.04813 A34 2.11051 0.00054 -0.00264 0.00369 0.00104 2.11156 A35 2.13674 -0.00079 0.00474 -0.00623 -0.00150 2.13524 A36 2.03590 0.00025 -0.00210 0.00258 0.00048 2.03638 A37 2.19754 -0.00001 -0.00305 0.00123 -0.00262 2.19492 A38 1.93069 -0.00035 0.00073 -0.00031 -0.00037 1.93033 A39 2.15454 0.00042 0.00216 0.00140 0.00277 2.15731 A40 2.02373 0.00016 -0.00090 0.00083 -0.00007 2.02365 A41 1.87830 0.00019 -0.00158 0.00158 -0.00000 1.87829 A42 1.89230 0.00004 -0.00182 0.00167 -0.00015 1.89215 A43 1.89209 0.00014 -0.00217 0.00282 0.00064 1.89274 A44 1.95930 -0.00018 0.00156 -0.00236 -0.00081 1.95848 A45 1.95972 -0.00026 0.00144 -0.00263 -0.00120 1.95852 A46 1.88018 0.00009 0.00233 -0.00074 0.00157 1.88176 A47 1.93818 0.00006 0.00018 0.00028 0.00046 1.93864 A48 1.93799 0.00006 -0.00017 0.00033 0.00016 1.93815 A49 1.91321 0.00011 0.00041 0.00076 0.00117 1.91439 A50 1.89343 -0.00009 0.00020 -0.00089 -0.00069 1.89274 A51 1.88987 -0.00007 -0.00034 -0.00020 -0.00053 1.88933 A52 1.88984 -0.00008 -0.00031 -0.00033 -0.00064 1.88921 D1 1.53218 -0.00010 0.00129 -0.00199 -0.00070 1.53148 D2 -1.58285 -0.00011 0.00201 -0.00246 -0.00044 -1.58329 D3 -2.63691 0.00017 0.00037 0.00160 0.00197 -2.63493 D4 0.53125 0.00016 0.00110 0.00114 0.00223 0.53348 D5 -0.58962 -0.00007 0.00206 -0.00152 0.00054 -0.58908 D6 2.57853 -0.00007 0.00278 -0.00198 0.00080 2.57933 D7 -3.08416 0.00007 0.00722 -0.01381 -0.00660 -3.09076 D8 -0.97809 -0.00005 0.00462 -0.01502 -0.01040 -0.98849 D9 1.05608 -0.00021 0.00644 -0.01887 -0.01243 1.04365 D10 1.06924 0.00008 0.00748 -0.01472 -0.00724 1.06200 D11 -3.10788 -0.00004 0.00489 -0.01593 -0.01104 -3.11892 D12 -1.07370 -0.00019 0.00671 -0.01978 -0.01307 -1.08678 D13 -0.95288 0.00007 0.00759 -0.01459 -0.00700 -0.95989 D14 1.15319 -0.00005 0.00499 -0.01580 -0.01081 1.14238 D15 -3.09583 -0.00020 0.00681 -0.01964 -0.01284 -3.10866 D16 -3.11145 -0.00002 0.00140 -0.00099 0.00041 -3.11104 D17 0.03927 -0.00005 0.00203 -0.00228 -0.00025 0.03902 D18 0.00426 -0.00001 0.00071 -0.00054 0.00016 0.00442 D19 -3.12820 -0.00004 0.00134 -0.00184 -0.00050 -3.12870 D20 3.11147 0.00001 -0.00148 0.00094 -0.00054 3.11093 D21 -0.03904 0.00005 -0.00220 0.00237 0.00017 -0.03887 D22 -0.00425 0.00001 -0.00079 0.00050 -0.00029 -0.00453 D23 3.12842 0.00004 -0.00151 0.00193 0.00043 3.12885 D24 -0.00030 -0.00001 0.00010 -0.00031 -0.00021 -0.00052 D25 -3.13647 -0.00000 -0.00020 -0.00011 -0.00031 -3.13678 D26 3.13215 0.00002 -0.00054 0.00099 0.00045 3.13260 D27 -0.00402 0.00003 -0.00083 0.00118 0.00035 -0.00366 D28 -0.00375 0.00003 -0.00083 0.00121 0.00038 -0.00337 D29 -3.13852 0.00001 -0.00079 0.00035 -0.00044 -3.13896 D30 3.13240 0.00003 -0.00054 0.00102 0.00048 3.13288 D31 -0.00237 0.00000 -0.00050 0.00016 -0.00034 -0.00271 D32 0.00376 -0.00003 0.00075 -0.00125 -0.00050 0.00326 D33 -3.13281 -0.00003 0.00049 -0.00105 -0.00056 -3.13338 D34 3.13853 -0.00001 0.00071 -0.00039 0.00032 3.13885 D35 0.00195 -0.00000 0.00044 -0.00019 0.00025 0.00220 D36 0.00028 0.00001 0.00006 0.00040 0.00046 0.00074 D37 -3.13238 -0.00002 0.00079 -0.00104 -0.00025 -3.13263 D38 3.13687 0.00001 0.00033 0.00020 0.00052 3.13739 D39 0.00421 -0.00003 0.00105 -0.00125 -0.00019 0.00402 D40 -1.98855 -0.00022 -0.09868 -0.01004 -0.10872 -2.09727 D41 1.12758 -0.00014 -0.09701 -0.00538 -0.10240 1.02518 D42 2.20469 -0.00056 -0.09533 -0.01326 -0.10858 2.09611 D43 -0.96237 -0.00048 -0.09366 -0.00860 -0.10226 -1.06462 D44 0.14424 0.00006 -0.09682 -0.00479 -0.10161 0.04263 D45 -3.02282 0.00015 -0.09516 -0.00013 -0.09529 -3.11811 D46 3.11922 0.00005 0.00427 0.00179 0.00606 3.12528 D47 -0.03146 0.00017 0.00423 0.00611 0.01034 -0.02112 D48 0.00303 -0.00003 0.00261 -0.00279 -0.00019 0.00284 D49 3.13554 0.00010 0.00258 0.00152 0.00409 3.13963 D50 -0.01261 0.00105 -0.00907 0.04319 0.03410 0.02149 D51 -3.12389 -0.00099 0.00748 -0.04081 -0.03330 3.12599 D52 3.13756 0.00094 -0.00907 0.03916 0.03006 -3.11556 D53 0.02628 -0.00110 0.00748 -0.04484 -0.03734 -0.01106 D54 3.12755 0.00099 -0.00773 0.04075 0.03305 -3.12259 D55 0.01538 -0.00099 0.00830 -0.04079 -0.03252 -0.01714 D56 3.13544 0.00000 0.00227 0.00048 0.00276 3.13820 D57 -1.02461 -0.00008 0.00215 -0.00046 0.00169 -1.02292 D58 1.01192 0.00012 0.00274 0.00109 0.00383 1.01574 D59 -1.05660 -0.00000 -0.00150 0.00148 -0.00003 -1.05662 D60 1.05175 -0.00004 -0.00124 0.00075 -0.00048 1.05127 D61 3.13909 -0.00002 -0.00146 0.00105 -0.00041 3.13868 D62 -3.13745 -0.00007 0.00084 -0.00021 0.00064 -3.13681 D63 -1.02910 -0.00010 0.00111 -0.00093 0.00018 -1.02892 D64 1.05824 -0.00009 0.00088 -0.00063 0.00026 1.05850 D65 1.02425 0.00014 -0.00435 0.00441 0.00006 1.02431 D66 3.13260 0.00011 -0.00408 0.00369 -0.00040 3.13220 D67 -1.06325 0.00012 -0.00431 0.00398 -0.00033 -1.06357 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.334115 0.001800 NO RMS Displacement 0.091124 0.001200 NO Predicted change in Energy=-2.018666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097859 0.150029 0.074663 2 6 0 0.095470 0.057407 1.581165 3 6 0 1.252713 -0.294451 2.279277 4 6 0 1.244341 -0.415693 3.664158 5 6 0 0.073211 -0.185479 4.378159 6 6 0 -1.085494 0.170122 3.696735 7 6 0 -1.071598 0.290144 2.311411 8 1 0 -1.979212 0.576419 1.789186 9 1 0 -2.001758 0.359189 4.244805 10 1 0 0.065317 -0.277134 5.458174 11 1 0 2.155105 -0.685555 4.186993 12 1 0 2.174247 -0.468126 1.732219 13 6 0 -0.215006 -1.208523 -0.605813 14 6 0 -0.140823 -1.118343 -2.094842 15 6 0 -1.143273 -1.374909 -2.933349 16 6 0 -0.966899 -1.233787 -4.403961 17 8 0 0.053447 -0.910803 -4.965058 18 8 0 -2.105920 -1.563968 -5.053573 19 6 0 -2.054926 -1.490708 -6.500441 20 6 0 -3.412311 -1.899110 -7.027575 21 1 0 -3.658790 -2.919959 -6.728519 22 1 0 -4.193716 -1.232361 -6.657143 23 1 0 -3.412374 -1.852866 -8.119534 24 1 0 -1.791648 -0.470066 -6.784981 25 1 0 -1.259835 -2.151124 -6.851947 26 1 0 -2.119177 -1.698138 -2.588959 27 1 0 0.805010 -0.800719 -2.528829 28 1 0 0.516691 -1.943577 -0.250356 29 1 0 -1.201320 -1.558765 -0.291245 30 1 0 -0.641524 0.884689 -0.256053 31 1 0 1.072277 0.504544 -0.275039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509349 0.000000 3 C 2.528156 1.396558 0.000000 4 C 3.810372 2.425405 1.390204 0.000000 5 C 4.316625 2.807608 2.410064 1.390806 0.000000 6 C 3.810529 2.425493 2.773486 2.402576 1.390464 7 C 2.527904 1.396235 2.396915 2.773392 2.410032 8 H 2.726833 2.148709 3.382890 3.858899 3.390533 9 H 4.673566 3.403589 3.857736 3.387440 2.149405 10 H 5.400529 3.891532 3.393464 2.151229 1.083926 11 H 4.673512 3.403590 2.146312 1.084284 2.149629 12 H 2.727819 2.149492 1.085661 2.144729 3.390463 13 C 1.551321 2.545948 3.363550 4.581586 5.096044 14 C 2.524379 3.866685 4.664081 5.964770 6.543377 15 C 3.593603 4.895596 5.837775 7.081519 7.506846 16 C 4.806947 6.214302 7.104555 8.405559 8.905415 17 O 5.150352 6.617570 7.368753 8.725064 9.371350 18 O 5.838941 7.175982 8.164727 9.409655 9.777853 19 C 7.110450 8.504894 9.458063 10.740573 11.161386 20 C 8.183035 9.499627 10.533512 11.755769 12.048907 21 H 8.355867 9.592186 10.590398 11.760943 12.031770 22 H 8.102212 9.377118 10.507277 11.694814 11.877732 23 H 9.136640 10.490838 11.503346 12.751700 13.081354 24 H 7.142091 8.592546 9.563459 10.881392 11.321412 25 H 7.424053 8.822236 9.650875 10.948565 11.478504 26 H 3.927576 5.037514 6.086026 7.215220 7.458917 27 H 2.860447 4.258155 4.855371 6.220478 6.972842 28 H 2.159687 2.745148 3.108117 4.264660 4.970990 29 H 2.177552 2.792776 3.772049 4.788850 5.031270 30 H 1.093519 2.145443 3.377336 4.540433 4.809577 31 H 1.094287 2.144662 2.682439 4.048916 4.809004 6 7 8 9 10 6 C 0.000000 7 C 1.390583 0.000000 8 H 2.145356 1.085558 0.000000 9 H 1.084282 2.146621 2.465312 0.000000 10 H 2.151063 3.393597 4.286039 2.479913 0.000000 11 H 3.387332 3.857642 4.943140 4.286530 2.479904 12 H 3.859092 3.383185 4.283169 4.943335 4.285651 13 C 4.601122 3.389682 3.469072 5.401731 6.141498 14 C 6.007903 4.718605 4.619260 6.770325 7.602511 15 C 6.807971 5.503185 5.177723 7.434379 8.548887 16 C 8.222305 6.886912 6.531209 8.854924 9.962047 17 O 8.802968 7.460228 7.208560 9.521467 10.442483 18 O 8.978653 7.664890 7.170820 9.495747 10.810505 19 C 10.376924 9.043622 8.543808 10.903452 12.205600 20 C 11.167212 9.873623 9.269158 11.582579 13.062107 21 H 11.173914 9.935726 9.359323 11.572053 13.014184 22 H 10.900953 9.617724 8.917185 11.233441 12.877606 23 H 12.211923 10.903043 10.302335 12.639617 14.104305 24 H 10.524963 9.156459 8.639829 11.062911 12.384683 25 H 10.802465 9.484848 9.089894 11.401317 12.522258 26 H 6.638437 5.391133 4.935722 7.137697 8.458583 27 H 6.578311 5.304673 5.319178 7.423305 8.038252 28 H 4.755444 3.751643 4.091411 5.643739 5.963899 29 H 4.348155 3.195170 3.080961 4.989489 6.025178 30 H 4.041317 2.670265 2.463218 4.731185 5.873827 31 H 4.532416 3.366287 3.684803 5.468072 5.873221 11 12 13 14 15 11 H 0.000000 12 H 2.464458 0.000000 13 C 5.372328 3.423903 0.000000 14 C 6.702241 4.519815 1.493600 0.000000 15 C 7.877422 5.796182 2.511332 1.331851 0.000000 16 C 9.157072 6.935831 3.871939 2.455150 1.487858 17 O 9.392962 7.038983 4.377639 2.884260 2.403201 18 O 10.213520 8.097386 4.846077 3.579703 2.336189 19 C 11.514941 9.311728 6.181551 4.817857 3.683566 20 C 12.579164 10.487676 7.206851 5.970267 4.710202 21 H 12.567511 10.565031 7.230227 6.090392 4.808151 22 H 12.577830 10.560133 7.242189 6.103568 4.815824 23 H 13.557656 11.409859 8.191114 6.894888 5.681001 24 H 11.662225 9.395266 6.419753 5.014269 4.009263 25 H 11.647656 9.397516 6.402683 4.994885 3.996436 26 H 8.075168 6.214419 2.792572 2.119953 1.084191 27 H 6.851152 4.487979 2.214662 1.088040 2.071024 28 H 4.894598 2.975744 1.096374 2.124962 3.205826 29 H 5.664159 4.083914 1.092903 2.138126 2.649129 30 H 5.479731 3.702958 2.164668 2.764776 3.539132 31 H 4.743267 2.487872 2.168204 2.723427 3.937972 16 17 18 19 20 16 C 0.000000 17 O 1.208410 0.000000 18 O 1.352177 2.257726 0.000000 19 C 2.375929 2.671877 1.449619 0.000000 20 C 3.647745 4.152374 2.390746 1.512335 0.000000 21 H 3.936117 4.574626 2.656231 2.160361 1.091934 22 H 3.935629 4.583116 2.653356 2.160028 1.091956 23 H 4.491000 4.780180 3.345206 2.143662 1.092938 24 H 2.633008 2.628829 2.071995 1.091781 2.174297 25 H 2.630580 2.612174 2.072381 1.091731 2.174284 26 H 2.199454 3.314520 2.468298 3.917505 4.627515 27 H 2.615977 2.551897 3.928154 4.942573 6.263464 28 H 4.467357 4.848673 5.485716 6.773615 7.833884 29 H 4.132190 4.882502 4.847483 6.267965 7.098060 30 H 4.668935 5.087387 5.581808 6.828807 7.828175 31 H 4.922198 5.003748 6.100333 7.246796 8.454929 21 22 23 24 25 21 H 0.000000 22 H 1.771786 0.000000 23 H 1.770404 1.770342 0.000000 24 H 3.080808 2.523364 2.513945 0.000000 25 H 2.522167 3.080541 2.515782 1.764445 0.000000 26 H 4.582489 4.590292 5.681862 4.384294 4.372268 27 H 6.484912 6.497427 7.081619 4.996679 4.977603 28 H 7.768819 7.983777 8.796007 7.085265 6.839599 29 H 7.023567 7.041706 8.139862 6.610775 6.587649 30 H 8.091481 7.620625 8.775315 6.766465 7.287269 31 H 8.703885 8.454512 9.338393 7.178529 7.466393 26 27 28 29 30 26 H 0.000000 27 H 3.059387 0.000000 28 H 3.532295 2.565285 0.000000 29 H 2.478180 3.099480 1.761055 0.000000 30 H 3.781126 3.177825 3.056237 2.507006 0.000000 31 H 4.515685 2.618150 2.510494 3.070301 1.755558 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596522 -0.437259 0.696371 2 6 0 -3.029153 -0.091654 0.370396 3 6 0 -3.913009 -1.066784 -0.096826 4 6 0 -5.223010 -0.744038 -0.432083 5 6 0 -5.673984 0.565442 -0.304702 6 6 0 -4.806398 1.545924 0.163633 7 6 0 -3.497059 1.217669 0.497701 8 1 0 -2.829749 1.988537 0.870390 9 1 0 -5.150472 2.568249 0.273778 10 1 0 -6.695733 0.818544 -0.563281 11 1 0 -5.894154 -1.517390 -0.788685 12 1 0 -3.573490 -2.093591 -0.191976 13 6 0 -0.661784 -0.325464 -0.536659 14 6 0 0.737858 -0.736975 -0.216497 15 6 0 1.814339 0.039016 -0.329871 16 6 0 3.164866 -0.466328 0.036771 17 8 0 3.418756 -1.579181 0.433450 18 8 0 4.102701 0.483919 -0.177424 19 6 0 5.469789 0.104191 0.119682 20 6 0 6.352384 1.292906 -0.188767 21 1 0 6.278801 1.573983 -1.241336 22 1 0 6.074457 2.156058 0.419586 23 1 0 7.394422 1.043586 0.026891 24 1 0 5.525578 -0.189904 1.169626 25 1 0 5.725399 -0.767763 -0.485492 26 1 0 1.758432 1.058885 -0.693481 27 1 0 0.887651 -1.748302 0.155809 28 1 0 -1.059304 -0.975483 -1.325004 29 1 0 -0.682484 0.696965 -0.922209 30 1 0 -1.220938 0.225904 1.480549 31 1 0 -1.539975 -1.456063 1.091725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262796 0.1530752 0.1465718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0817537079 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.65D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999963 -0.008600 0.000367 0.000030 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671438920 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489023 -0.001116159 -0.000857565 2 6 -0.000039109 0.000144921 0.000240110 3 6 0.000503748 -0.000012119 -0.000621748 4 6 0.000600734 -0.000205683 0.000445599 5 6 0.000015404 -0.000079980 0.000728462 6 6 -0.000630811 0.000110036 0.000402481 7 6 -0.000442947 0.000253303 -0.000579930 8 1 0.000209901 -0.000141913 0.000145408 9 1 0.000262470 -0.000049852 -0.000160656 10 1 0.000006696 0.000051148 -0.000306096 11 1 -0.000260963 0.000082626 -0.000154400 12 1 -0.000255576 -0.000021451 0.000147396 13 6 0.000764956 0.001555799 0.000610946 14 6 -0.000495411 0.000000739 -0.000144124 15 6 -0.000156337 0.001667079 -0.004904138 16 6 -0.000044825 -0.006070423 0.005371556 17 8 0.000584400 0.002434386 -0.001168132 18 8 -0.000181178 0.001532948 -0.001426725 19 6 0.000318678 0.000120213 0.001668780 20 6 -0.000466746 -0.000042947 -0.000408593 21 1 0.000068472 0.000282848 -0.000041277 22 1 0.000191329 -0.000201087 -0.000091974 23 1 0.000050703 -0.000022627 0.000345182 24 1 -0.000080737 -0.000365554 -0.000173225 25 1 -0.000229217 0.000252931 -0.000012012 26 1 0.000165822 0.000344694 0.000391630 27 1 -0.000032553 0.000020989 0.000176009 28 1 -0.000211064 -0.000151962 -0.000188694 29 1 0.000214351 -0.000240525 0.000131874 30 1 0.000270475 -0.000036570 0.000211770 31 1 -0.000211643 -0.000095808 0.000222086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006070423 RMS 0.001129360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004188348 RMS 0.000512039 Search for a local minimum. Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.71D-05 DEPred=-2.02D-04 R= 3.82D-01 Trust test= 3.82D-01 RLast= 2.68D-01 DXMaxT set to 1.56D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00296 0.00313 0.00574 0.01488 Eigenvalues --- 0.01504 0.01896 0.02027 0.02606 0.02721 Eigenvalues --- 0.02781 0.02815 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02861 0.04053 Eigenvalues --- 0.04125 0.05259 0.05384 0.05422 0.05467 Eigenvalues --- 0.05476 0.05643 0.07074 0.09128 0.09281 Eigenvalues --- 0.11317 0.12728 0.12805 0.13661 0.15695 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16019 0.20815 Eigenvalues --- 0.21843 0.21940 0.21952 0.21990 0.22000 Eigenvalues --- 0.22001 0.23471 0.24990 0.24993 0.25458 Eigenvalues --- 0.26553 0.28815 0.29069 0.30829 0.31314 Eigenvalues --- 0.31777 0.31873 0.31970 0.32033 0.32075 Eigenvalues --- 0.32100 0.32119 0.32217 0.32630 0.33115 Eigenvalues --- 0.33208 0.33252 0.33266 0.33298 0.33312 Eigenvalues --- 0.33871 0.41652 0.47494 0.50145 0.50350 Eigenvalues --- 0.50600 0.56184 0.56626 0.56701 0.56827 Eigenvalues --- 0.60187 1.01571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.20804892D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83230 0.15889 0.00881 Iteration 1 RMS(Cart)= 0.02180351 RMS(Int)= 0.00008332 Iteration 2 RMS(Cart)= 0.00024728 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00028 -0.00011 0.00123 0.00111 2.85337 R2 2.93157 -0.00113 0.00043 -0.00410 -0.00367 2.92790 R3 2.06645 -0.00027 -0.00002 -0.00061 -0.00063 2.06583 R4 2.06790 -0.00029 0.00005 -0.00072 -0.00068 2.06722 R5 2.63911 0.00023 0.00038 -0.00063 -0.00025 2.63886 R6 2.63850 0.00022 0.00039 -0.00066 -0.00027 2.63823 R7 2.62710 0.00050 0.00038 -0.00008 0.00030 2.62740 R8 2.05160 -0.00029 -0.00002 -0.00061 -0.00062 2.05098 R9 2.62824 0.00041 0.00037 -0.00023 0.00014 2.62838 R10 2.04900 -0.00031 0.00001 -0.00070 -0.00068 2.04832 R11 2.62760 0.00044 0.00037 -0.00019 0.00019 2.62778 R12 2.04832 -0.00031 0.00001 -0.00067 -0.00066 2.04766 R13 2.62782 0.00046 0.00038 -0.00017 0.00021 2.62803 R14 2.04900 -0.00031 0.00001 -0.00069 -0.00067 2.04832 R15 2.05141 -0.00028 -0.00001 -0.00059 -0.00061 2.05080 R16 2.82250 0.00040 0.00036 0.00147 0.00183 2.82432 R17 2.07185 -0.00010 -0.00029 -0.00000 -0.00029 2.07155 R18 2.06529 -0.00008 0.00000 -0.00001 -0.00001 2.06527 R19 2.51683 0.00013 0.00019 0.00033 0.00053 2.51736 R20 2.05610 -0.00009 -0.00021 0.00005 -0.00016 2.05593 R21 2.81164 -0.00419 0.00028 -0.00993 -0.00965 2.80200 R22 2.04882 -0.00013 -0.00014 0.00005 -0.00009 2.04874 R23 2.28356 0.00169 -0.00016 0.00197 0.00182 2.28538 R24 2.55524 -0.00004 0.00015 0.00010 0.00026 2.55550 R25 2.73938 -0.00129 -0.00014 -0.00352 -0.00365 2.73573 R26 2.85790 0.00020 -0.00012 0.00117 0.00104 2.85894 R27 2.06317 -0.00032 0.00015 -0.00077 -0.00062 2.06255 R28 2.06307 -0.00032 0.00012 -0.00071 -0.00059 2.06248 R29 2.06346 -0.00029 0.00001 -0.00063 -0.00062 2.06283 R30 2.06350 -0.00029 0.00000 -0.00064 -0.00063 2.06287 R31 2.06535 -0.00035 0.00000 -0.00079 -0.00079 2.06456 A1 1.96466 0.00028 -0.00016 0.00152 0.00135 1.96601 A2 1.91986 -0.00023 0.00020 -0.00176 -0.00156 1.91830 A3 1.91799 -0.00013 -0.00002 -0.00121 -0.00123 1.91676 A4 1.89581 0.00012 -0.00036 0.00222 0.00186 1.89767 A5 1.89982 -0.00006 0.00027 -0.00029 -0.00002 1.89980 A6 1.86271 0.00002 0.00008 -0.00054 -0.00046 1.86224 A7 2.10957 -0.00007 0.00004 -0.00026 -0.00023 2.10935 A8 2.10961 -0.00007 -0.00005 -0.00018 -0.00024 2.10937 A9 2.06370 0.00014 0.00002 0.00046 0.00048 2.06418 A10 2.11174 -0.00004 -0.00002 -0.00019 -0.00020 2.11154 A11 2.08494 0.00003 -0.00003 0.00025 0.00023 2.08516 A12 2.08647 0.00001 0.00004 -0.00006 -0.00002 2.08646 A13 2.09675 -0.00003 0.00001 -0.00008 -0.00007 2.09668 A14 2.09093 0.00001 -0.00002 0.00006 0.00004 2.09097 A15 2.09549 0.00002 0.00001 0.00002 0.00003 2.09552 A16 2.08569 -0.00002 0.00001 0.00004 0.00005 2.08574 A17 2.09862 0.00001 0.00000 -0.00001 -0.00001 2.09861 A18 2.09886 0.00001 -0.00001 -0.00002 -0.00003 2.09882 A19 2.09666 -0.00001 -0.00000 -0.00002 -0.00003 2.09664 A20 2.09563 0.00001 0.00001 -0.00001 0.00000 2.09564 A21 2.09088 0.00000 -0.00001 0.00003 0.00002 2.09090 A22 2.11180 -0.00004 -0.00001 -0.00021 -0.00022 2.11158 A23 2.08427 0.00004 -0.00002 0.00031 0.00029 2.08457 A24 2.08708 0.00000 0.00003 -0.00010 -0.00007 2.08701 A25 1.95456 0.00074 -0.00050 0.00492 0.00441 1.95897 A26 1.88633 0.00004 -0.00014 0.00181 0.00167 1.88800 A27 1.91389 -0.00020 -0.00058 0.00008 -0.00051 1.91338 A28 1.90768 -0.00037 0.00088 -0.00305 -0.00218 1.90551 A29 1.92956 -0.00018 -0.00019 -0.00010 -0.00028 1.92928 A30 1.86933 -0.00007 0.00058 -0.00404 -0.00346 1.86587 A31 2.18786 0.00017 -0.00108 0.00225 0.00116 2.18902 A32 2.04705 -0.00023 0.00099 -0.00252 -0.00154 2.04551 A33 2.04813 0.00007 0.00007 0.00041 0.00047 2.04861 A34 2.11156 0.00042 -0.00012 0.00317 0.00305 2.11460 A35 2.13524 -0.00066 0.00015 -0.00500 -0.00485 2.13039 A36 2.03638 0.00024 -0.00004 0.00184 0.00181 2.03819 A37 2.19492 0.00069 0.00050 0.00231 0.00276 2.19769 A38 1.93033 -0.00003 0.00005 0.00174 0.00174 1.93206 A39 2.15731 -0.00057 -0.00051 -0.00332 -0.00388 2.15343 A40 2.02365 0.00014 0.00003 0.00048 0.00051 2.02416 A41 1.87829 0.00013 0.00003 0.00137 0.00140 1.87970 A42 1.89215 0.00014 0.00006 0.00174 0.00181 1.89396 A43 1.89274 -0.00002 -0.00006 0.00132 0.00126 1.89399 A44 1.95848 -0.00017 0.00010 -0.00180 -0.00170 1.95679 A45 1.95852 -0.00005 0.00017 -0.00169 -0.00152 1.95700 A46 1.88176 -0.00002 -0.00031 -0.00071 -0.00103 1.88073 A47 1.93864 -0.00003 -0.00008 -0.00013 -0.00021 1.93843 A48 1.93815 0.00005 -0.00002 0.00017 0.00015 1.93830 A49 1.91439 -0.00006 -0.00021 0.00017 -0.00003 1.91435 A50 1.89274 -0.00002 0.00011 -0.00038 -0.00027 1.89247 A51 1.88933 0.00004 0.00010 0.00007 0.00017 1.88950 A52 1.88921 0.00003 0.00011 0.00010 0.00021 1.88942 D1 1.53148 -0.00006 0.00009 -0.00168 -0.00159 1.52989 D2 -1.58329 -0.00007 0.00003 -0.00242 -0.00239 -1.58568 D3 -2.63493 0.00012 -0.00034 0.00094 0.00060 -2.63433 D4 0.53348 0.00011 -0.00040 0.00020 -0.00020 0.53328 D5 -0.58908 -0.00007 -0.00013 -0.00148 -0.00162 -0.59070 D6 2.57933 -0.00009 -0.00019 -0.00222 -0.00241 2.57692 D7 -3.09076 -0.00001 0.00095 -0.01191 -0.01096 -3.10171 D8 -0.98849 0.00002 0.00165 -0.01148 -0.00983 -0.99831 D9 1.04365 -0.00015 0.00195 -0.01524 -0.01329 1.03037 D10 1.06200 0.00002 0.00106 -0.01224 -0.01118 1.05082 D11 -3.11892 0.00005 0.00175 -0.01180 -0.01005 -3.12897 D12 -1.08678 -0.00012 0.00205 -0.01556 -0.01351 -1.10029 D13 -0.95989 -0.00003 0.00102 -0.01265 -0.01163 -0.97152 D14 1.14238 -0.00000 0.00171 -0.01221 -0.01050 1.13188 D15 -3.10866 -0.00017 0.00201 -0.01597 -0.01396 -3.12262 D16 -3.11104 -0.00003 -0.00010 -0.00119 -0.00129 -3.11233 D17 0.03902 -0.00004 -0.00000 -0.00203 -0.00203 0.03699 D18 0.00442 -0.00002 -0.00004 -0.00049 -0.00053 0.00389 D19 -3.12870 -0.00003 0.00006 -0.00132 -0.00127 -3.12997 D20 3.11093 0.00003 0.00012 0.00118 0.00130 3.11223 D21 -0.03887 0.00005 0.00002 0.00210 0.00212 -0.03675 D22 -0.00453 0.00002 0.00006 0.00047 0.00053 -0.00400 D23 3.12885 0.00004 -0.00004 0.00140 0.00136 3.13021 D24 -0.00052 0.00000 0.00003 -0.00009 -0.00005 -0.00057 D25 -3.13678 0.00001 0.00006 0.00004 0.00010 -3.13668 D26 3.13260 0.00002 -0.00006 0.00075 0.00069 3.13328 D27 -0.00366 0.00002 -0.00004 0.00088 0.00083 -0.00283 D28 -0.00337 0.00002 -0.00005 0.00069 0.00064 -0.00273 D29 -3.13896 0.00001 0.00009 0.00038 0.00047 -3.13848 D30 3.13288 0.00001 -0.00007 0.00056 0.00049 3.13337 D31 -0.00271 0.00001 0.00007 0.00026 0.00032 -0.00239 D32 0.00326 -0.00002 0.00007 -0.00071 -0.00064 0.00262 D33 -3.13338 -0.00001 0.00008 -0.00059 -0.00050 -3.13388 D34 3.13885 -0.00001 -0.00007 -0.00040 -0.00047 3.13838 D35 0.00220 -0.00001 -0.00005 -0.00028 -0.00033 0.00187 D36 0.00074 -0.00000 -0.00008 0.00012 0.00005 0.00078 D37 -3.13263 -0.00002 0.00003 -0.00081 -0.00078 -3.13341 D38 3.13739 -0.00000 -0.00009 0.00000 -0.00009 3.13730 D39 0.00402 -0.00002 0.00001 -0.00093 -0.00092 0.00310 D40 -2.09727 -0.00002 0.02030 -0.00564 0.01467 -2.08260 D41 1.02518 0.00016 0.01921 0.00362 0.02282 1.04800 D42 2.09611 -0.00029 0.02021 -0.00898 0.01123 2.10734 D43 -1.06462 -0.00012 0.01911 0.00027 0.01939 -1.04524 D44 0.04263 0.00012 0.01907 -0.00215 0.01692 0.05955 D45 -3.11811 0.00030 0.01798 0.00711 0.02508 -3.09303 D46 3.12528 0.00040 -0.00111 0.01103 0.00993 3.13521 D47 -0.02112 0.00035 -0.00182 0.01177 0.00995 -0.01117 D48 0.00284 0.00023 -0.00002 0.00180 0.00177 0.00462 D49 3.13963 0.00017 -0.00074 0.00254 0.00180 3.14143 D50 0.02149 -0.00137 -0.00553 -0.01130 -0.01685 0.00464 D51 3.12599 0.00126 0.00543 0.01002 0.01546 3.14146 D52 -3.11556 -0.00131 -0.00485 -0.01198 -0.01685 -3.13241 D53 -0.01106 0.00131 0.00610 0.00934 0.01546 0.00440 D54 -3.12259 -0.00130 -0.00538 -0.01089 -0.01624 -3.13883 D55 -0.01714 0.00128 0.00528 0.01002 0.01526 -0.00188 D56 3.13820 0.00003 -0.00051 0.00050 -0.00001 3.13818 D57 -1.02292 -0.00002 -0.00033 0.00014 -0.00018 -1.02311 D58 1.01574 0.00002 -0.00070 0.00096 0.00026 1.01601 D59 -1.05662 0.00005 0.00004 0.00200 0.00204 -1.05458 D60 1.05127 0.00004 0.00011 0.00155 0.00165 1.05292 D61 3.13868 0.00006 0.00010 0.00189 0.00199 3.14067 D62 -3.13681 -0.00011 -0.00012 0.00004 -0.00009 -3.13689 D63 -1.02892 -0.00012 -0.00005 -0.00042 -0.00047 -1.02939 D64 1.05850 -0.00010 -0.00006 -0.00008 -0.00014 1.05836 D65 1.02431 0.00008 0.00008 0.00351 0.00359 1.02790 D66 3.13220 0.00007 0.00015 0.00306 0.00321 3.13540 D67 -1.06357 0.00009 0.00015 0.00339 0.00354 -1.06004 Item Value Threshold Converged? Maximum Force 0.004188 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.073040 0.001800 NO RMS Displacement 0.021776 0.001200 NO Predicted change in Energy=-1.109940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105459 0.146433 0.070303 2 6 0 0.093680 0.056234 1.577497 3 6 0 1.249454 -0.283532 2.283715 4 6 0 1.233179 -0.401104 3.668999 5 6 0 0.055384 -0.179159 4.374749 6 6 0 -1.102191 0.163733 3.684743 7 6 0 -1.080307 0.280106 2.299100 8 1 0 -1.987053 0.555646 1.770302 9 1 0 -2.023422 0.345762 4.226124 10 1 0 0.041347 -0.267480 5.454627 11 1 0 2.142565 -0.661361 4.198312 12 1 0 2.175567 -0.451217 1.743215 13 6 0 -0.187169 -1.213993 -0.611004 14 6 0 -0.119473 -1.126386 -2.101466 15 6 0 -1.124559 -1.385256 -2.936545 16 6 0 -0.954276 -1.259939 -4.404147 17 8 0 0.060035 -0.931873 -4.975220 18 8 0 -2.102518 -1.571620 -5.046909 19 6 0 -2.062570 -1.490281 -6.491756 20 6 0 -3.429149 -1.878113 -7.012214 21 1 0 -3.687134 -2.896664 -6.716250 22 1 0 -4.199076 -1.203207 -6.633595 23 1 0 -3.435520 -1.826722 -8.103504 24 1 0 -1.789077 -0.472086 -6.774162 25 1 0 -1.279547 -2.158194 -6.855024 26 1 0 -2.099944 -1.699989 -2.583079 27 1 0 0.827074 -0.815973 -2.538886 28 1 0 0.555343 -1.939489 -0.258828 29 1 0 -1.166086 -1.581040 -0.292539 30 1 0 -0.638332 0.874068 -0.264932 31 1 0 1.078399 0.511074 -0.271899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509937 0.000000 3 C 2.528396 1.396424 0.000000 4 C 3.810796 2.425283 1.390360 0.000000 5 C 4.317033 2.807400 2.410211 1.390878 0.000000 6 C 3.810892 2.425314 2.773654 2.402757 1.390562 7 C 2.528131 1.396092 2.397021 2.773606 2.410195 8 H 2.726914 2.148496 3.382719 3.858798 3.390374 9 H 4.673619 3.403112 3.857548 3.387277 2.149201 10 H 5.400591 3.890973 3.393297 2.150997 1.083575 11 H 4.673628 3.403167 2.146179 1.083923 2.149412 12 H 2.727851 2.149238 1.085332 2.144587 3.390304 13 C 1.549377 2.545956 3.362892 4.582206 5.097789 14 C 2.527299 3.870245 4.670565 5.971095 6.547456 15 C 3.591678 4.892707 5.839593 7.082422 7.503463 16 C 4.808494 6.213742 7.108959 8.408225 8.902613 17 O 5.159662 6.626884 7.384254 8.739595 9.380220 18 O 5.832043 7.166306 8.162900 9.405533 9.765405 19 C 7.102097 8.494349 9.456988 10.737281 11.148349 20 C 8.170329 9.483414 10.528357 11.747645 12.028771 21 H 8.348742 9.581252 10.592343 11.759707 12.016719 22 H 8.080395 9.350720 10.490505 11.674597 11.846212 23 H 9.123759 10.474853 11.498901 12.744448 13.061687 24 H 7.128712 8.577535 9.555802 10.871922 11.304250 25 H 7.428976 8.825919 9.665751 10.961579 11.480698 26 H 3.913248 5.020627 6.075401 7.203145 7.441085 27 H 2.873120 4.271209 4.870255 6.234972 6.985656 28 H 2.159119 2.751024 3.112637 4.272461 4.981843 29 H 2.175463 2.786523 3.762372 4.779384 5.024026 30 H 1.093189 2.144584 3.376296 4.539211 4.808032 31 H 1.093928 2.144019 2.681757 4.048049 4.807735 6 7 8 9 10 6 C 0.000000 7 C 1.390694 0.000000 8 H 2.145149 1.085237 0.000000 9 H 1.083925 2.146439 2.465043 0.000000 10 H 2.150840 3.393422 4.285580 2.479628 0.000000 11 H 3.387178 3.857496 4.942680 4.286084 2.479635 12 H 3.858937 3.382980 4.282746 4.942825 4.285235 13 C 4.603134 3.390978 3.470133 5.403931 6.143289 14 C 6.009189 4.718729 4.616024 6.769833 7.606453 15 C 6.800098 5.494303 5.163856 7.423491 8.545206 16 C 8.214552 6.879036 6.518190 8.843242 9.958497 17 O 8.806026 7.462239 7.204537 9.520393 10.451005 18 O 8.958452 7.644452 7.142335 9.469517 10.797185 19 C 10.354671 9.020989 8.511939 10.874076 12.191709 20 C 11.135922 9.842537 9.226885 11.542180 13.040729 21 H 11.145789 9.907772 9.318276 11.533291 12.997862 22 H 10.859435 9.577054 8.866346 11.183303 12.844528 23 H 12.180685 10.871978 10.259911 12.598946 14.083421 24 H 10.500704 9.131935 8.608327 11.033136 12.366714 25 H 10.793956 9.475388 9.069825 11.384858 12.523860 26 H 6.614724 5.366201 4.904341 7.110289 8.440494 27 H 6.589040 5.314659 5.326326 7.432383 8.050743 28 H 4.766835 3.760977 4.099615 5.655722 5.975230 29 H 4.343626 3.191835 3.081351 4.986572 6.017745 30 H 4.039762 2.668781 2.462239 4.729394 5.871836 31 H 4.531074 3.365025 3.683690 5.466336 5.871518 11 12 13 14 15 11 H 0.000000 12 H 2.464296 0.000000 13 C 5.372391 3.421505 0.000000 14 C 6.709715 4.528204 1.494568 0.000000 15 C 7.880629 5.802018 2.513200 1.332130 0.000000 16 C 9.162479 6.945502 3.870206 2.452972 1.482752 17 O 9.410835 7.060020 4.380307 2.885918 2.401045 18 O 10.213884 8.103277 4.844968 3.578594 2.333403 19 C 11.517284 9.319667 6.178730 4.814840 3.678371 20 C 12.577773 10.493159 7.206037 5.969463 4.707984 21 H 12.574166 10.578942 7.235686 6.095762 4.810126 22 H 12.563448 10.553317 7.236512 6.098299 4.811857 23 H 13.557573 11.416399 8.189308 6.892829 5.677402 24 H 11.657137 9.394921 6.411010 5.004975 4.000346 25 H 11.667373 9.422382 6.408790 5.000671 3.996990 26 H 8.066282 6.209367 2.789978 2.117365 1.084145 27 H 6.866168 4.504205 2.214461 1.087953 2.071493 28 H 4.900917 2.974601 1.096219 2.124106 3.209270 29 H 5.653382 4.072768 1.092896 2.138767 2.651570 30 H 5.478274 3.702306 2.164097 2.764758 3.532489 31 H 4.742346 2.488064 2.166221 2.731939 3.943277 16 17 18 19 20 16 C 0.000000 17 O 1.209371 0.000000 18 O 1.352312 2.256336 0.000000 19 C 2.374760 2.667798 1.447686 0.000000 20 C 3.648170 4.149592 2.390881 1.512888 0.000000 21 H 3.936140 4.575244 2.655833 2.160444 1.091603 22 H 3.937307 4.578630 2.654968 2.160368 1.091621 23 H 4.490329 4.775543 3.344360 2.143809 1.092518 24 H 2.633359 2.620460 2.071382 1.091454 2.173342 25 H 2.630487 2.613810 2.071384 1.091419 2.173463 26 H 2.196016 3.313283 2.467173 3.914476 4.627715 27 H 2.617157 2.556855 3.929846 4.942662 6.265320 28 H 4.463676 4.848193 5.488649 6.775296 7.841439 29 H 4.129563 4.883881 4.845723 6.264360 7.096741 30 H 4.667645 5.092736 5.567094 6.811162 7.803138 31 H 4.933937 5.023982 6.103816 7.249671 8.453286 21 22 23 24 25 21 H 0.000000 22 H 1.771077 0.000000 23 H 1.769904 1.769865 0.000000 24 H 3.079700 2.522378 2.512561 0.000000 25 H 2.522117 3.079721 2.513323 1.763269 0.000000 26 H 4.586317 4.589098 5.681101 4.378305 4.374072 27 H 6.492897 6.494518 7.082110 4.989997 4.986828 28 H 7.785441 7.986505 8.802195 7.078076 6.850142 29 H 7.024999 7.039231 8.137681 6.605251 6.588793 30 H 8.070509 7.586424 8.749956 6.745845 7.282519 31 H 8.709342 8.441663 9.336744 7.174152 7.484814 26 27 28 29 30 26 H 0.000000 27 H 3.057919 0.000000 28 H 3.536955 2.556324 0.000000 29 H 2.476452 3.099046 1.758675 0.000000 30 H 3.759772 3.189753 3.056306 2.511343 0.000000 31 H 4.509126 2.638835 2.505797 3.068400 1.754703 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594870 -0.442733 0.696789 2 6 0 -3.026378 -0.089722 0.371095 3 6 0 -3.918834 -1.063432 -0.082129 4 6 0 -5.227954 -0.734732 -0.415685 5 6 0 -5.668895 0.579357 -0.300421 6 6 0 -4.792082 1.558618 0.153354 7 6 0 -3.483724 1.224341 0.485750 8 1 0 -2.809211 1.994294 0.846224 9 1 0 -5.128055 2.584282 0.253506 10 1 0 -6.689603 0.837007 -0.557143 11 1 0 -5.905927 -1.506670 -0.761162 12 1 0 -3.587043 -2.093207 -0.168282 13 6 0 -0.663135 -0.355180 -0.538028 14 6 0 0.739813 -0.758859 -0.217848 15 6 0 1.813641 0.020495 -0.336471 16 6 0 3.165175 -0.476636 0.016758 17 8 0 3.429601 -1.584074 0.424481 18 8 0 4.095346 0.484340 -0.183380 19 6 0 5.461826 0.117890 0.123609 20 6 0 6.336530 1.316938 -0.169661 21 1 0 6.268613 1.604474 -1.220521 22 1 0 6.046104 2.173246 0.441917 23 1 0 7.378597 1.075412 0.052502 24 1 0 5.513199 -0.181650 1.171897 25 1 0 5.733407 -0.747441 -0.483550 26 1 0 1.747271 1.040752 -0.697082 27 1 0 0.894157 -1.770365 0.151849 28 1 0 -1.060749 -1.019413 -1.314168 29 1 0 -0.686997 0.658921 -0.944785 30 1 0 -1.213568 0.226680 1.472389 31 1 0 -1.546453 -1.456515 1.104934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3027741 0.1534146 0.1467368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2638345068 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.63D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001162 -0.000092 0.000020 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671569539 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085780 -0.000527545 -0.000414853 2 6 0.000025345 0.000020188 -0.000140340 3 6 0.000338403 -0.000049914 -0.000307933 4 6 0.000354800 -0.000104372 0.000259707 5 6 0.000003186 -0.000054112 0.000422284 6 6 -0.000365548 0.000075143 0.000245800 7 6 -0.000325439 0.000130323 -0.000312610 8 1 0.000054948 -0.000044355 0.000035283 9 1 0.000063381 -0.000009903 -0.000040107 10 1 0.000002955 0.000019544 -0.000073436 11 1 -0.000060805 0.000019796 -0.000038748 12 1 -0.000067829 -0.000010421 0.000037915 13 6 -0.000120299 0.000850181 0.000128186 14 6 0.000162403 -0.000284479 0.000132279 15 6 -0.000094441 0.000186725 -0.001960144 16 6 -0.000207501 -0.000906375 0.002023989 17 8 0.000572410 0.000505432 -0.000229302 18 8 -0.000287159 0.000130994 -0.000579497 19 6 -0.000012109 -0.000039676 0.000691733 20 6 -0.000171452 -0.000028897 -0.000042901 21 1 0.000013152 0.000061089 -0.000004615 22 1 0.000038002 -0.000047496 -0.000018939 23 1 0.000065948 0.000008509 0.000099624 24 1 0.000036325 -0.000089125 -0.000047730 25 1 -0.000024750 0.000095680 -0.000030877 26 1 0.000061688 0.000082058 0.000140391 27 1 -0.000017183 0.000123695 0.000068254 28 1 0.000002237 -0.000099798 -0.000182308 29 1 -0.000012831 -0.000078859 -0.000010852 30 1 0.000055350 -0.000006381 0.000053854 31 1 0.000002593 0.000072352 0.000095895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023989 RMS 0.000373876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865608 RMS 0.000206794 Search for a local minimum. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.31D-04 DEPred=-1.11D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 2.6309D+00 2.2229D-01 Trust test= 1.18D+00 RLast= 7.41D-02 DXMaxT set to 1.56D+00 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00299 0.00313 0.00573 0.01487 Eigenvalues --- 0.01533 0.01895 0.02027 0.02600 0.02714 Eigenvalues --- 0.02788 0.02820 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02861 0.04038 Eigenvalues --- 0.04060 0.05250 0.05362 0.05416 0.05473 Eigenvalues --- 0.05478 0.05642 0.06771 0.08859 0.09294 Eigenvalues --- 0.11322 0.12708 0.12849 0.13668 0.15241 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16016 0.20453 Eigenvalues --- 0.21791 0.21887 0.21982 0.22000 0.22000 Eigenvalues --- 0.22086 0.23458 0.24832 0.24993 0.25449 Eigenvalues --- 0.26372 0.28393 0.29070 0.30793 0.31568 Eigenvalues --- 0.31777 0.31873 0.31968 0.32035 0.32072 Eigenvalues --- 0.32103 0.32119 0.32215 0.32652 0.33127 Eigenvalues --- 0.33208 0.33252 0.33266 0.33297 0.33312 Eigenvalues --- 0.33915 0.37212 0.45365 0.50168 0.50351 Eigenvalues --- 0.50599 0.56184 0.56623 0.56651 0.56827 Eigenvalues --- 0.60299 1.00543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.20768286D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34579 -0.21407 -0.06509 -0.06663 Iteration 1 RMS(Cart)= 0.01623366 RMS(Int)= 0.00006480 Iteration 2 RMS(Cart)= 0.00011243 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 0.00009 0.00033 0.00027 0.00060 2.85397 R2 2.92790 -0.00049 -0.00137 -0.00187 -0.00325 2.92465 R3 2.06583 -0.00006 -0.00003 -0.00007 -0.00009 2.06573 R4 2.06722 -0.00000 -0.00012 0.00021 0.00009 2.06732 R5 2.63886 0.00030 -0.00047 0.00075 0.00028 2.63913 R6 2.63823 0.00029 -0.00049 0.00072 0.00023 2.63846 R7 2.62740 0.00039 -0.00035 0.00094 0.00059 2.62799 R8 2.05098 -0.00008 -0.00006 -0.00016 -0.00022 2.05076 R9 2.62838 0.00035 -0.00038 0.00085 0.00046 2.62884 R10 2.04832 -0.00007 -0.00009 -0.00011 -0.00021 2.04811 R11 2.62778 0.00037 -0.00037 0.00088 0.00050 2.62829 R12 2.04766 -0.00007 -0.00008 -0.00012 -0.00020 2.04746 R13 2.62803 0.00038 -0.00037 0.00092 0.00055 2.62858 R14 2.04832 -0.00008 -0.00009 -0.00012 -0.00021 2.04811 R15 2.05080 -0.00007 -0.00006 -0.00015 -0.00021 2.05059 R16 2.82432 -0.00025 0.00002 -0.00091 -0.00089 2.82343 R17 2.07155 0.00001 0.00040 0.00004 0.00044 2.07199 R18 2.06527 0.00003 0.00005 0.00028 0.00033 2.06560 R19 2.51736 -0.00001 -0.00005 0.00018 0.00013 2.51749 R20 2.05593 -0.00001 0.00022 -0.00007 0.00014 2.05608 R21 2.80200 -0.00187 -0.00214 -0.00444 -0.00658 2.79542 R22 2.04874 -0.00003 0.00011 -0.00015 -0.00005 2.04869 R23 2.28538 0.00073 0.00047 0.00072 0.00120 2.28658 R24 2.55550 0.00024 -0.00018 0.00078 0.00060 2.55610 R25 2.73573 -0.00065 -0.00050 -0.00198 -0.00247 2.73326 R26 2.85894 0.00004 0.00032 0.00012 0.00043 2.85938 R27 2.06255 -0.00006 -0.00020 0.00007 -0.00013 2.06242 R28 2.06248 -0.00007 -0.00016 0.00004 -0.00012 2.06236 R29 2.06283 -0.00006 -0.00008 -0.00007 -0.00015 2.06269 R30 2.06287 -0.00006 -0.00008 -0.00008 -0.00015 2.06271 R31 2.06456 -0.00010 -0.00011 -0.00022 -0.00032 2.06424 A1 1.96601 0.00000 0.00043 -0.00018 0.00025 1.96626 A2 1.91830 -0.00003 -0.00061 -0.00039 -0.00100 1.91730 A3 1.91676 -0.00008 -0.00023 -0.00093 -0.00116 1.91560 A4 1.89767 0.00003 0.00086 0.00028 0.00114 1.89881 A5 1.89980 0.00009 -0.00032 0.00143 0.00111 1.90091 A6 1.86224 -0.00002 -0.00016 -0.00018 -0.00034 1.86191 A7 2.10935 -0.00000 -0.00009 0.00004 -0.00005 2.10930 A8 2.10937 -0.00005 0.00001 -0.00027 -0.00026 2.10911 A9 2.06418 0.00005 0.00008 0.00025 0.00033 2.06451 A10 2.11154 -0.00002 -0.00003 -0.00012 -0.00014 2.11140 A11 2.08516 0.00001 0.00008 0.00007 0.00015 2.08531 A12 2.08646 0.00001 -0.00005 0.00004 -0.00000 2.08645 A13 2.09668 -0.00001 -0.00002 -0.00004 -0.00006 2.09662 A14 2.09097 0.00000 0.00003 -0.00001 0.00002 2.09099 A15 2.09552 0.00001 -0.00001 0.00004 0.00004 2.09556 A16 2.08574 0.00000 0.00000 0.00006 0.00006 2.08580 A17 2.09861 0.00000 -0.00000 -0.00002 -0.00002 2.09859 A18 2.09882 -0.00000 0.00000 -0.00004 -0.00004 2.09878 A19 2.09664 -0.00001 -0.00000 -0.00001 -0.00002 2.09662 A20 2.09564 0.00001 -0.00001 0.00003 0.00002 2.09566 A21 2.09090 -0.00000 0.00002 -0.00002 -0.00000 2.09090 A22 2.11158 -0.00002 -0.00003 -0.00013 -0.00017 2.11142 A23 2.08457 0.00001 0.00008 0.00007 0.00015 2.08471 A24 2.08701 0.00001 -0.00005 0.00007 0.00002 2.08703 A25 1.95897 0.00026 0.00156 0.00139 0.00295 1.96192 A26 1.88800 0.00003 0.00050 0.00019 0.00070 1.88869 A27 1.91338 0.00000 0.00064 0.00133 0.00196 1.91534 A28 1.90551 -0.00023 -0.00146 -0.00287 -0.00433 1.90118 A29 1.92928 -0.00008 0.00013 -0.00004 0.00008 1.92936 A30 1.86587 0.00001 -0.00151 -0.00011 -0.00162 1.86425 A31 2.18902 -0.00018 0.00158 -0.00167 -0.00009 2.18892 A32 2.04551 0.00002 -0.00149 0.00052 -0.00098 2.04453 A33 2.04861 0.00016 -0.00003 0.00111 0.00107 2.04968 A34 2.11460 0.00004 0.00077 0.00026 0.00103 2.11563 A35 2.13039 -0.00018 -0.00112 -0.00128 -0.00241 2.12798 A36 2.03819 0.00014 0.00035 0.00103 0.00138 2.03957 A37 2.19769 0.00006 0.00013 0.00035 0.00043 2.19811 A38 1.93206 -0.00037 0.00067 -0.00136 -0.00075 1.93132 A39 2.15343 0.00031 -0.00063 0.00101 0.00033 2.15376 A40 2.02416 0.00018 0.00002 0.00101 0.00103 2.02519 A41 1.87970 -0.00005 0.00023 -0.00008 0.00015 1.87985 A42 1.89396 0.00005 0.00032 0.00041 0.00072 1.89468 A43 1.89399 0.00003 0.00018 0.00056 0.00074 1.89473 A44 1.95679 0.00001 -0.00045 0.00012 -0.00033 1.95646 A45 1.95700 0.00002 -0.00046 0.00005 -0.00040 1.95659 A46 1.88073 -0.00006 0.00022 -0.00101 -0.00079 1.87994 A47 1.93843 0.00001 0.00001 0.00005 0.00006 1.93849 A48 1.93830 0.00003 0.00005 0.00019 0.00024 1.93854 A49 1.91435 -0.00010 0.00021 -0.00096 -0.00075 1.91360 A50 1.89247 -0.00001 -0.00015 0.00013 -0.00002 1.89245 A51 1.88950 0.00004 -0.00007 0.00029 0.00023 1.88973 A52 1.88942 0.00004 -0.00006 0.00032 0.00026 1.88967 D1 1.52989 0.00001 -0.00044 -0.00091 -0.00135 1.52854 D2 -1.58568 0.00000 -0.00056 -0.00153 -0.00210 -1.58777 D3 -2.63433 0.00003 0.00053 -0.00096 -0.00043 -2.63477 D4 0.53328 0.00002 0.00040 -0.00158 -0.00118 0.53211 D5 -0.59070 -0.00005 -0.00016 -0.00195 -0.00212 -0.59282 D6 2.57692 -0.00006 -0.00029 -0.00258 -0.00286 2.57406 D7 -3.10171 0.00006 -0.00351 0.00169 -0.00182 -3.10354 D8 -0.99831 -0.00005 -0.00403 -0.00089 -0.00492 -1.00324 D9 1.03037 -0.00001 -0.00521 -0.00020 -0.00541 1.02496 D10 1.05082 0.00007 -0.00363 0.00211 -0.00153 1.04929 D11 -3.12897 -0.00003 -0.00415 -0.00047 -0.00463 -3.13359 D12 -1.10029 -0.00000 -0.00533 0.00022 -0.00511 -1.10540 D13 -0.97152 0.00003 -0.00374 0.00139 -0.00235 -0.97387 D14 1.13188 -0.00008 -0.00426 -0.00119 -0.00545 1.12643 D15 -3.12262 -0.00005 -0.00544 -0.00049 -0.00593 -3.12856 D16 -3.11233 -0.00002 -0.00017 -0.00100 -0.00118 -3.11351 D17 0.03699 -0.00002 -0.00041 -0.00096 -0.00138 0.03562 D18 0.00389 -0.00001 -0.00005 -0.00041 -0.00046 0.00344 D19 -3.12997 -0.00001 -0.00029 -0.00037 -0.00066 -3.13062 D20 3.11223 0.00002 0.00014 0.00108 0.00122 3.11345 D21 -0.03675 0.00002 0.00041 0.00105 0.00145 -0.03530 D22 -0.00400 0.00001 0.00002 0.00048 0.00050 -0.00350 D23 3.13021 0.00001 0.00029 0.00045 0.00073 3.13094 D24 -0.00057 0.00000 -0.00003 0.00010 0.00007 -0.00050 D25 -3.13668 0.00000 -0.00004 0.00022 0.00018 -3.13650 D26 3.13328 0.00000 0.00021 0.00006 0.00027 3.13356 D27 -0.00283 0.00001 0.00020 0.00018 0.00038 -0.00244 D28 -0.00273 0.00001 0.00014 0.00014 0.00028 -0.00245 D29 -3.13848 0.00001 -0.00002 0.00038 0.00036 -3.13813 D30 3.13337 0.00000 0.00015 0.00002 0.00017 3.13354 D31 -0.00239 0.00001 -0.00001 0.00026 0.00024 -0.00214 D32 0.00262 -0.00000 -0.00017 -0.00007 -0.00024 0.00239 D33 -3.13388 -0.00000 -0.00017 -0.00002 -0.00019 -3.13407 D34 3.13838 -0.00001 -0.00001 -0.00031 -0.00031 3.13807 D35 0.00187 -0.00001 -0.00001 -0.00026 -0.00027 0.00161 D36 0.00078 -0.00000 0.00009 -0.00024 -0.00016 0.00063 D37 -3.13341 -0.00001 -0.00018 -0.00021 -0.00039 -3.13381 D38 3.13730 -0.00001 0.00009 -0.00029 -0.00020 3.13710 D39 0.00310 -0.00001 -0.00018 -0.00026 -0.00044 0.00267 D40 -2.08260 -0.00006 -0.02490 0.00067 -0.02423 -2.10683 D41 1.04800 -0.00008 -0.02098 -0.00348 -0.02447 1.02353 D42 2.10734 -0.00011 -0.02554 0.00147 -0.02406 2.08328 D43 -1.04524 -0.00013 -0.02162 -0.00268 -0.02430 -1.06954 D44 0.05955 0.00007 -0.02289 0.00335 -0.01954 0.04001 D45 -3.09303 0.00004 -0.01897 -0.00080 -0.01978 -3.11281 D46 3.13521 0.00000 0.00491 -0.00367 0.00124 3.13645 D47 -0.01117 0.00002 0.00547 -0.00249 0.00299 -0.00818 D48 0.00462 0.00002 0.00100 0.00050 0.00150 0.00611 D49 3.14143 0.00004 0.00157 0.00168 0.00324 -3.13851 D50 0.00464 -0.00019 -0.00277 -0.00086 -0.00363 0.00101 D51 3.14146 0.00016 0.00215 -0.00018 0.00198 -3.13975 D52 -3.13241 -0.00021 -0.00331 -0.00197 -0.00528 -3.13769 D53 0.00440 0.00014 0.00161 -0.00129 0.00032 0.00473 D54 -3.13883 -0.00016 -0.00249 0.00027 -0.00221 -3.14104 D55 -0.00188 0.00018 0.00231 0.00093 0.00323 0.00136 D56 3.13818 0.00001 0.00072 0.00050 0.00122 3.13940 D57 -1.02311 0.00002 0.00050 0.00083 0.00133 -1.02178 D58 1.01601 -0.00000 0.00103 0.00015 0.00118 1.01719 D59 -1.05458 -0.00000 0.00046 0.00036 0.00082 -1.05376 D60 1.05292 0.00001 0.00031 0.00069 0.00100 1.05392 D61 3.14067 0.00001 0.00040 0.00058 0.00099 -3.14153 D62 -3.13689 -0.00003 0.00019 -0.00016 0.00003 -3.13687 D63 -1.02939 -0.00002 0.00004 0.00017 0.00020 -1.02918 D64 1.05836 -0.00002 0.00013 0.00006 0.00019 1.05855 D65 1.02790 0.00002 0.00056 0.00103 0.00159 1.02948 D66 3.13540 0.00003 0.00041 0.00136 0.00177 3.13717 D67 -1.06004 0.00003 0.00050 0.00126 0.00175 -1.05828 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.065055 0.001800 NO RMS Displacement 0.016232 0.001200 NO Predicted change in Energy=-1.604119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113475 0.153992 0.072520 2 6 0 0.097855 0.056753 1.579560 3 6 0 1.248419 -0.299940 2.286227 4 6 0 1.228423 -0.422541 3.671340 5 6 0 0.052030 -0.188774 4.376096 6 6 0 -1.100427 0.170617 3.685381 7 6 0 -1.074827 0.291895 2.299933 8 1 0 -1.977309 0.579873 1.770699 9 1 0 -2.020209 0.361694 4.225885 10 1 0 0.035178 -0.280637 5.455529 11 1 0 2.133602 -0.695786 4.201094 12 1 0 2.173137 -0.477163 1.746616 13 6 0 -0.191557 -1.198407 -0.615391 14 6 0 -0.123500 -1.107785 -2.105183 15 6 0 -1.123919 -1.380083 -2.941700 16 6 0 -0.955334 -1.252560 -4.405790 17 8 0 0.053764 -0.906965 -4.977101 18 8 0 -2.100443 -1.577831 -5.048079 19 6 0 -2.064612 -1.493631 -6.491557 20 6 0 -3.427804 -1.896617 -7.010049 21 1 0 -3.673618 -2.918280 -6.714734 22 1 0 -4.204825 -1.231036 -6.629655 23 1 0 -3.435896 -1.844116 -8.101103 24 1 0 -1.803645 -0.472105 -6.773526 25 1 0 -1.274790 -2.151406 -6.858398 26 1 0 -2.094958 -1.706651 -2.587079 27 1 0 0.819345 -0.782739 -2.540150 28 1 0 0.545627 -1.932735 -0.269663 29 1 0 -1.172410 -1.561344 -0.297580 30 1 0 -0.621672 0.891727 -0.259535 31 1 0 1.090986 0.510957 -0.264878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510255 0.000000 3 C 2.528765 1.396569 0.000000 4 C 3.811430 2.425582 1.390672 0.000000 5 C 4.317641 2.807667 2.410654 1.391124 0.000000 6 C 3.811377 2.425556 2.774190 2.403242 1.390829 7 C 2.528328 1.396213 2.397483 2.774191 2.410664 8 H 2.727006 2.148602 3.383069 3.859272 3.390741 9 H 4.673990 3.403266 3.857973 3.387647 2.149361 10 H 5.401094 3.891130 3.393641 2.151116 1.083467 11 H 4.674202 3.403384 2.146383 1.083814 2.149565 12 H 2.728215 2.149365 1.085215 2.144769 3.390638 13 C 1.547659 2.544994 3.361571 4.581962 5.098395 14 C 2.527970 3.870721 4.671109 5.972058 6.548463 15 C 3.601396 4.898880 5.841740 7.083975 7.506811 16 C 4.814147 6.216746 7.109649 8.408196 8.903255 17 O 5.160220 6.627255 7.385907 8.741283 9.380730 18 O 5.841334 7.171470 8.163328 9.404483 9.766150 19 C 7.109560 8.498405 9.457831 10.736657 11.148484 20 C 8.179758 9.488272 10.527924 11.745017 12.027895 21 H 8.357497 9.584892 10.587703 11.752841 12.014040 22 H 8.092291 9.357493 10.492748 11.674088 11.846251 23 H 9.132283 10.479310 11.498866 12.742337 13.060868 24 H 7.136925 8.583090 9.561582 10.876172 11.306541 25 H 7.435037 8.829455 9.665335 10.960403 11.481560 26 H 3.925893 5.027813 6.075041 7.201501 7.443071 27 H 2.863873 4.265830 4.869406 6.235359 6.983983 28 H 2.158304 2.752851 3.113280 4.275325 4.986794 29 H 2.175512 2.784863 3.758671 4.776316 5.022593 30 H 1.093139 2.144102 3.376124 4.538935 4.807331 31 H 1.093979 2.143494 2.681507 4.047731 4.807046 6 7 8 9 10 6 C 0.000000 7 C 1.390982 0.000000 8 H 2.145325 1.085123 0.000000 9 H 1.083815 2.146605 2.465234 0.000000 10 H 2.150966 3.393773 4.285855 2.479765 0.000000 11 H 3.387559 3.857972 4.943047 4.286377 2.479786 12 H 3.859358 3.383323 4.283001 4.943137 4.285502 13 C 4.604010 3.391206 3.470535 5.405168 6.144085 14 C 6.009936 4.719023 4.615979 6.770473 7.607478 15 C 6.806131 5.502057 5.174592 7.430437 8.547851 16 C 8.216662 6.882321 6.523133 8.845654 9.958483 17 O 8.805222 7.460979 7.201996 9.518709 10.451431 18 O 8.962724 7.651211 7.153082 9.474945 10.796730 19 C 10.357096 9.025413 8.518916 10.876938 12.190708 20 C 11.139226 9.848951 9.237883 11.546753 13.038186 21 H 11.150112 9.915804 9.333655 11.540760 12.993370 22 H 10.862867 9.584036 8.877340 11.187139 12.842607 23 H 12.183380 10.877441 10.269161 12.602555 14.081019 24 H 10.502206 9.134688 8.610493 11.033094 12.368012 25 H 10.797846 9.480756 9.078256 11.390024 12.523922 26 H 6.622461 5.377522 4.922628 7.120402 8.441241 27 H 6.584197 5.307460 5.316146 7.426441 8.049715 28 H 4.772416 3.765325 4.103837 5.661967 5.980620 29 H 4.343828 3.192348 3.083901 4.987842 6.016373 30 H 4.038759 2.667587 2.461068 4.728196 5.870933 31 H 4.530195 3.364073 3.682765 5.465233 5.870640 11 12 13 14 15 11 H 0.000000 12 H 2.464513 0.000000 13 C 5.371919 3.419217 0.000000 14 C 6.710692 4.528640 1.494097 0.000000 15 C 7.880306 5.802254 2.512771 1.332196 0.000000 16 C 9.161331 6.945550 3.866965 2.450653 1.479271 17 O 9.413267 7.062920 4.378314 2.884383 2.398674 18 O 10.210403 8.102026 4.841129 3.576294 2.330136 19 C 11.514962 9.319829 6.174530 4.812179 3.674137 20 C 12.572230 10.491166 7.200864 5.966439 4.703845 21 H 12.562587 10.570622 7.230817 6.093373 4.806537 22 H 12.560544 10.555029 7.230405 6.094526 4.807828 23 H 13.552934 11.415225 8.184043 6.889500 5.672742 24 H 11.661656 9.402533 6.406947 5.002039 3.996165 25 H 11.663976 9.420061 6.407554 5.000767 3.994775 26 H 8.061133 6.205577 2.787257 2.116013 1.084121 27 H 6.868712 4.505828 2.213459 1.088030 2.072279 28 H 4.902997 2.972012 1.096451 2.120709 3.198842 29 H 5.649511 4.067784 1.093069 2.138541 2.650769 30 H 5.478042 3.702628 2.163398 2.766340 3.550687 31 H 4.742171 2.488682 2.165571 2.735329 3.955655 16 17 18 19 20 16 C 0.000000 17 O 1.210004 0.000000 18 O 1.352631 2.257367 0.000000 19 C 2.374665 2.669320 1.446376 0.000000 20 C 3.648298 4.151338 2.390155 1.513117 0.000000 21 H 3.936358 4.578005 2.655075 2.160633 1.091526 22 H 3.937668 4.579469 2.655197 2.160680 1.091540 23 H 4.489817 4.776543 3.342948 2.143338 1.092346 24 H 2.633422 2.620346 2.070721 1.091386 2.173263 25 H 2.631589 2.617818 2.070736 1.091356 2.173334 26 H 2.193776 3.311904 2.464375 3.910403 4.623335 27 H 2.617410 2.557397 3.930272 4.943298 6.265700 28 H 4.452311 4.842944 5.473655 6.761518 7.824465 29 H 4.125514 4.881561 4.840326 6.258272 7.089178 30 H 4.679821 5.093813 5.587094 6.827159 7.824236 31 H 4.944145 5.029053 6.117782 7.262761 8.468364 21 22 23 24 25 21 H 0.000000 22 H 1.770935 0.000000 23 H 1.769846 1.769824 0.000000 24 H 3.079615 2.522368 2.511796 0.000000 25 H 2.522520 3.079693 2.511796 1.762652 0.000000 26 H 4.582330 4.584776 5.676396 4.374391 4.372030 27 H 6.494183 6.493636 7.082217 4.989794 4.990583 28 H 7.766098 7.969233 8.785888 7.067726 6.839091 29 H 7.019771 7.028500 8.130086 6.597179 6.588095 30 H 8.093214 7.610751 8.768972 6.759376 7.296041 31 H 8.721339 8.461118 9.351226 7.190813 7.493969 26 27 28 29 30 26 H 0.000000 27 H 3.057610 0.000000 28 H 3.520542 2.559790 0.000000 29 H 2.472654 3.098780 1.757942 0.000000 30 H 3.786766 3.175149 3.056186 2.514421 0.000000 31 H 4.523343 2.631406 2.503810 3.068951 1.754483 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599876 -0.453306 0.700774 2 6 0 -3.029355 -0.095244 0.370243 3 6 0 -3.918565 -1.062074 -0.104045 4 6 0 -5.225979 -0.728353 -0.440597 5 6 0 -5.668069 0.583894 -0.307218 6 6 0 -4.794165 1.556292 0.167271 7 6 0 -3.487516 1.217008 0.502511 8 1 0 -2.815379 1.981328 0.878726 9 1 0 -5.130988 2.580099 0.281395 10 1 0 -6.687225 0.845296 -0.565847 11 1 0 -5.901505 -1.494798 -0.802369 12 1 0 -3.585868 -2.090120 -0.204674 13 6 0 -0.660509 -0.349188 -0.524786 14 6 0 0.741334 -0.754492 -0.204022 15 6 0 1.817505 0.020189 -0.332360 16 6 0 3.165812 -0.476087 0.019809 17 8 0 3.429075 -1.579960 0.439653 18 8 0 4.096847 0.482524 -0.189592 19 6 0 5.462602 0.119024 0.117952 20 6 0 6.336893 1.316196 -0.185225 21 1 0 6.266990 1.596598 -1.237802 22 1 0 6.048002 2.176689 0.421038 23 1 0 7.379019 1.075383 0.036593 24 1 0 5.516212 -0.173067 1.168158 25 1 0 5.734320 -0.750616 -0.482844 26 1 0 1.750752 1.037860 -0.700067 27 1 0 0.892018 -1.763183 0.174984 28 1 0 -1.049555 -1.006285 -1.311597 29 1 0 -0.684036 0.668656 -0.922583 30 1 0 -1.224960 0.205031 1.488799 31 1 0 -1.555839 -1.472541 1.095756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3019134 0.1533217 0.1467212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2726946926 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001417 0.000067 -0.000029 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671586372 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003846 -0.000059714 -0.000035606 2 6 0.000007721 0.000023700 -0.000120075 3 6 0.000107074 -0.000034479 -0.000055659 4 6 0.000098045 -0.000029798 0.000066460 5 6 -0.000005422 -0.000014588 0.000119573 6 6 -0.000104827 0.000019200 0.000082999 7 6 -0.000111357 0.000041163 -0.000048032 8 1 0.000009867 -0.000002285 0.000001163 9 1 0.000006147 -0.000002431 -0.000002313 10 1 0.000000624 0.000005569 -0.000005820 11 1 -0.000006442 0.000000052 -0.000005140 12 1 -0.000005823 0.000002513 -0.000000001 13 6 -0.000038961 -0.000076838 0.000057403 14 6 0.000163638 0.000184129 -0.000000791 15 6 -0.000139406 -0.000041564 -0.000100105 16 6 0.000209126 0.000090373 0.000213295 17 8 -0.000082527 -0.000028718 -0.000065776 18 8 -0.000090597 -0.000070749 -0.000229729 19 6 -0.000099947 -0.000015996 0.000206611 20 6 -0.000000622 0.000001331 -0.000027411 21 1 0.000014319 0.000011238 0.000002645 22 1 0.000019613 -0.000003103 0.000002451 23 1 -0.000006455 -0.000002170 -0.000012872 24 1 0.000030830 0.000006137 -0.000039756 25 1 0.000025645 0.000006501 -0.000034213 26 1 0.000016756 0.000004567 0.000020136 27 1 -0.000044263 -0.000054738 -0.000019937 28 1 0.000014896 -0.000022676 0.000066643 29 1 0.000033070 0.000040679 -0.000029687 30 1 -0.000002972 0.000008898 -0.000002638 31 1 -0.000021598 0.000013797 -0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229729 RMS 0.000069770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169269 RMS 0.000039818 Search for a local minimum. Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.68D-05 DEPred=-1.60D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 2.6309D+00 1.7888D-01 Trust test= 1.05D+00 RLast= 5.96D-02 DXMaxT set to 1.56D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00199 0.00301 0.00313 0.00571 0.01486 Eigenvalues --- 0.01537 0.01896 0.02028 0.02582 0.02726 Eigenvalues --- 0.02792 0.02823 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02861 0.04043 Eigenvalues --- 0.04091 0.05249 0.05308 0.05412 0.05465 Eigenvalues --- 0.05478 0.05646 0.06884 0.08919 0.09312 Eigenvalues --- 0.11333 0.12786 0.12857 0.13669 0.15092 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16017 0.16033 0.20282 Eigenvalues --- 0.21723 0.21952 0.21986 0.22000 0.22001 Eigenvalues --- 0.22172 0.23462 0.24642 0.24995 0.25422 Eigenvalues --- 0.26069 0.28426 0.29076 0.30758 0.31574 Eigenvalues --- 0.31778 0.31872 0.31942 0.32039 0.32071 Eigenvalues --- 0.32106 0.32119 0.32263 0.32655 0.33117 Eigenvalues --- 0.33207 0.33252 0.33266 0.33297 0.33312 Eigenvalues --- 0.33933 0.36860 0.45452 0.50353 0.50441 Eigenvalues --- 0.50615 0.56185 0.56636 0.56819 0.56838 Eigenvalues --- 0.60221 1.00697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.07621535D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89428 0.16723 -0.03670 -0.01525 -0.00955 Iteration 1 RMS(Cart)= 0.00252350 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85397 0.00003 0.00000 0.00012 0.00012 2.85409 R2 2.92465 -0.00003 0.00009 -0.00034 -0.00026 2.92440 R3 2.06573 0.00001 -0.00000 0.00001 0.00001 2.06575 R4 2.06732 -0.00001 -0.00004 -0.00001 -0.00005 2.06727 R5 2.63913 0.00012 -0.00011 0.00030 0.00019 2.63932 R6 2.63846 0.00014 -0.00011 0.00032 0.00021 2.63867 R7 2.62799 0.00012 -0.00012 0.00032 0.00020 2.62818 R8 2.05076 -0.00001 0.00001 -0.00004 -0.00003 2.05073 R9 2.62884 0.00012 -0.00011 0.00029 0.00018 2.62902 R10 2.04811 -0.00001 -0.00000 -0.00004 -0.00004 2.04807 R11 2.62829 0.00011 -0.00012 0.00029 0.00017 2.62846 R12 2.04746 -0.00001 0.00000 -0.00004 -0.00004 2.04742 R13 2.62858 0.00013 -0.00012 0.00033 0.00021 2.62879 R14 2.04811 -0.00001 -0.00000 -0.00004 -0.00004 2.04807 R15 2.05059 -0.00001 0.00001 -0.00005 -0.00004 2.05054 R16 2.82343 0.00009 0.00011 0.00013 0.00024 2.82367 R17 2.07199 0.00005 0.00002 0.00013 0.00015 2.07214 R18 2.06560 -0.00005 -0.00003 -0.00011 -0.00014 2.06546 R19 2.51749 0.00013 -0.00002 0.00023 0.00020 2.51769 R20 2.05608 -0.00005 0.00002 -0.00014 -0.00012 2.05596 R21 2.79542 -0.00001 0.00026 -0.00063 -0.00038 2.79504 R22 2.04869 -0.00001 0.00002 -0.00005 -0.00003 2.04867 R23 2.28658 -0.00005 -0.00003 0.00005 0.00002 2.28659 R24 2.55610 0.00017 -0.00009 0.00043 0.00034 2.55644 R25 2.73326 -0.00010 0.00015 -0.00047 -0.00032 2.73293 R26 2.85938 -0.00001 0.00002 -0.00003 -0.00001 2.85937 R27 2.06242 0.00002 -0.00003 0.00007 0.00005 2.06247 R28 2.06236 0.00003 -0.00002 0.00008 0.00005 2.06242 R29 2.06269 -0.00001 -0.00000 -0.00005 -0.00005 2.06263 R30 2.06271 -0.00001 -0.00000 -0.00005 -0.00006 2.06266 R31 2.06424 0.00001 0.00001 0.00001 0.00002 2.06425 A1 1.96626 0.00001 0.00006 0.00003 0.00009 1.96635 A2 1.91730 -0.00000 -0.00001 -0.00005 -0.00006 1.91724 A3 1.91560 -0.00000 0.00007 -0.00011 -0.00003 1.91556 A4 1.89881 0.00000 0.00004 0.00006 0.00010 1.89892 A5 1.90091 -0.00000 -0.00017 0.00021 0.00004 1.90096 A6 1.86191 -0.00001 0.00000 -0.00015 -0.00015 1.86176 A7 2.10930 -0.00000 -0.00001 -0.00001 -0.00002 2.10927 A8 2.10911 0.00002 0.00003 0.00002 0.00005 2.10916 A9 2.06451 -0.00001 -0.00002 -0.00001 -0.00003 2.06448 A10 2.11140 0.00000 0.00001 -0.00001 0.00000 2.11140 A11 2.08531 -0.00000 -0.00000 -0.00001 -0.00002 2.08530 A12 2.08645 0.00000 -0.00001 0.00002 0.00001 2.08647 A13 2.09662 0.00001 0.00000 0.00001 0.00002 2.09664 A14 2.09099 -0.00000 0.00000 -0.00002 -0.00002 2.09098 A15 2.09556 -0.00000 -0.00001 0.00000 -0.00000 2.09556 A16 2.08580 0.00000 -0.00001 0.00001 0.00000 2.08580 A17 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A18 2.09878 -0.00000 0.00000 -0.00001 -0.00001 2.09878 A19 2.09662 -0.00000 0.00000 -0.00002 -0.00001 2.09660 A20 2.09566 0.00000 -0.00000 0.00000 -0.00000 2.09566 A21 2.09090 0.00000 0.00000 0.00001 0.00002 2.09091 A22 2.11142 0.00001 0.00001 0.00001 0.00002 2.11144 A23 2.08471 -0.00001 0.00000 -0.00003 -0.00003 2.08468 A24 2.08703 0.00000 -0.00001 0.00002 0.00001 2.08704 A25 1.96192 -0.00001 -0.00002 0.00008 0.00007 1.96199 A26 1.88869 -0.00002 0.00002 -0.00001 0.00001 1.88870 A27 1.91534 -0.00000 -0.00010 -0.00007 -0.00017 1.91517 A28 1.90118 0.00005 0.00019 0.00024 0.00043 1.90161 A29 1.92936 -0.00001 0.00001 -0.00029 -0.00028 1.92908 A30 1.86425 0.00000 -0.00011 0.00005 -0.00006 1.86420 A31 2.18892 -0.00010 0.00029 -0.00070 -0.00041 2.18851 A32 2.04453 0.00009 -0.00016 0.00056 0.00040 2.04493 A33 2.04968 0.00001 -0.00011 0.00015 0.00003 2.04971 A34 2.11563 0.00003 0.00004 0.00011 0.00015 2.11578 A35 2.12798 -0.00004 0.00003 -0.00033 -0.00031 2.12767 A36 2.03957 0.00001 -0.00007 0.00022 0.00015 2.03972 A37 2.19811 0.00010 -0.00001 0.00036 0.00034 2.19845 A38 1.93132 0.00003 0.00019 -0.00013 0.00005 1.93137 A39 2.15376 -0.00013 -0.00016 -0.00023 -0.00039 2.15336 A40 2.02519 -0.00001 -0.00010 0.00012 0.00002 2.02522 A41 1.87985 0.00003 0.00003 0.00023 0.00026 1.88011 A42 1.89468 0.00000 -0.00001 0.00026 0.00025 1.89493 A43 1.89473 -0.00000 -0.00003 0.00017 0.00013 1.89487 A44 1.95646 -0.00001 -0.00005 -0.00002 -0.00008 1.95638 A45 1.95659 -0.00001 -0.00005 -0.00009 -0.00014 1.95646 A46 1.87994 -0.00002 0.00011 -0.00052 -0.00041 1.87953 A47 1.93849 -0.00002 -0.00000 -0.00011 -0.00011 1.93837 A48 1.93854 -0.00002 -0.00002 -0.00009 -0.00010 1.93844 A49 1.91360 0.00002 0.00012 -0.00001 0.00011 1.91371 A50 1.89245 0.00001 -0.00003 0.00005 0.00003 1.89248 A51 1.88973 0.00000 -0.00003 0.00007 0.00004 1.88976 A52 1.88967 0.00000 -0.00004 0.00009 0.00005 1.88972 D1 1.52854 -0.00001 0.00006 -0.00135 -0.00129 1.52725 D2 -1.58777 -0.00001 0.00011 -0.00135 -0.00124 -1.58902 D3 -2.63477 -0.00000 0.00014 -0.00128 -0.00114 -2.63591 D4 0.53211 -0.00000 0.00019 -0.00129 -0.00110 0.53101 D5 -0.59282 -0.00001 0.00018 -0.00156 -0.00138 -0.59419 D6 2.57406 -0.00001 0.00024 -0.00157 -0.00133 2.57273 D7 -3.10354 -0.00002 -0.00048 0.00043 -0.00005 -3.10359 D8 -1.00324 0.00002 -0.00024 0.00078 0.00054 -1.00270 D9 1.02496 0.00001 -0.00041 0.00080 0.00039 1.02535 D10 1.04929 -0.00002 -0.00054 0.00043 -0.00010 1.04919 D11 -3.13359 0.00002 -0.00029 0.00078 0.00049 -3.13310 D12 -1.10540 0.00000 -0.00046 0.00080 0.00034 -1.10506 D13 -0.97387 -0.00002 -0.00047 0.00047 -0.00000 -0.97387 D14 1.12643 0.00002 -0.00022 0.00081 0.00059 1.12702 D15 -3.12856 0.00001 -0.00039 0.00083 0.00044 -3.12812 D16 -3.11351 0.00000 0.00009 -0.00011 -0.00002 -3.11353 D17 0.03562 0.00000 0.00006 -0.00008 -0.00002 0.03560 D18 0.00344 -0.00000 0.00004 -0.00010 -0.00006 0.00338 D19 -3.13062 -0.00000 0.00001 -0.00007 -0.00006 -3.13069 D20 3.11345 -0.00000 -0.00010 0.00012 0.00002 3.11347 D21 -0.03530 -0.00000 -0.00007 0.00009 0.00003 -0.03527 D22 -0.00350 0.00000 -0.00004 0.00011 0.00007 -0.00343 D23 3.13094 0.00000 -0.00002 0.00009 0.00007 3.13101 D24 -0.00050 -0.00000 -0.00001 0.00002 0.00001 -0.00049 D25 -3.13650 -0.00000 -0.00003 0.00003 0.00001 -3.13649 D26 3.13356 -0.00000 0.00001 -0.00001 0.00001 3.13356 D27 -0.00244 -0.00000 0.00000 0.00001 0.00001 -0.00244 D28 -0.00245 0.00000 0.00000 0.00005 0.00005 -0.00240 D29 -3.13813 0.00000 -0.00004 0.00012 0.00009 -3.13804 D30 3.13354 0.00000 0.00001 0.00003 0.00005 3.13359 D31 -0.00214 0.00000 -0.00003 0.00011 0.00009 -0.00206 D32 0.00239 -0.00000 -0.00001 -0.00003 -0.00004 0.00234 D33 -3.13407 -0.00000 -0.00001 -0.00002 -0.00003 -3.13411 D34 3.13807 -0.00000 0.00003 -0.00011 -0.00008 3.13798 D35 0.00161 -0.00000 0.00002 -0.00010 -0.00007 0.00153 D36 0.00063 -0.00000 0.00003 -0.00005 -0.00001 0.00061 D37 -3.13381 0.00000 0.00000 -0.00002 -0.00002 -3.13382 D38 3.13710 -0.00000 0.00004 -0.00006 -0.00002 3.13707 D39 0.00267 -0.00000 0.00001 -0.00004 -0.00003 0.00264 D40 -2.10683 -0.00001 -0.00148 -0.00055 -0.00203 -2.10886 D41 1.02353 0.00002 -0.00076 0.00079 0.00003 1.02357 D42 2.08328 -0.00001 -0.00163 -0.00075 -0.00238 2.08090 D43 -1.06954 0.00002 -0.00091 0.00059 -0.00031 -1.06985 D44 0.04001 -0.00003 -0.00162 -0.00079 -0.00241 0.03760 D45 -3.11281 -0.00000 -0.00089 0.00055 -0.00035 -3.11316 D46 3.13645 0.00003 0.00073 0.00075 0.00148 3.13793 D47 -0.00818 0.00001 0.00065 0.00028 0.00093 -0.00725 D48 0.00611 -0.00001 0.00001 -0.00060 -0.00059 0.00552 D49 -3.13851 -0.00002 -0.00007 -0.00107 -0.00114 -3.13966 D50 0.00101 -0.00001 -0.00001 -0.00075 -0.00076 0.00025 D51 -3.13975 -0.00004 0.00009 -0.00119 -0.00111 -3.14086 D52 -3.13769 0.00000 0.00006 -0.00029 -0.00023 -3.13793 D53 0.00473 -0.00002 0.00016 -0.00074 -0.00058 0.00415 D54 -3.14104 0.00000 -0.00012 -0.00006 -0.00018 -3.14122 D55 0.00136 -0.00002 -0.00002 -0.00049 -0.00052 0.00084 D56 3.13940 0.00000 -0.00001 0.00020 0.00019 3.13958 D57 -1.02178 0.00001 -0.00006 0.00046 0.00040 -1.02138 D58 1.01719 -0.00001 0.00005 0.00007 0.00012 1.01731 D59 -1.05376 0.00001 0.00000 0.00013 0.00014 -1.05363 D60 1.05392 -0.00000 -0.00004 0.00007 0.00002 1.05394 D61 -3.14153 0.00000 -0.00003 0.00012 0.00009 -3.14144 D62 -3.13687 -0.00002 0.00003 -0.00032 -0.00030 -3.13716 D63 -1.02918 -0.00002 -0.00002 -0.00039 -0.00041 -1.02959 D64 1.05855 -0.00002 -0.00000 -0.00034 -0.00034 1.05821 D65 1.02948 0.00002 -0.00004 0.00044 0.00039 1.02987 D66 3.13717 0.00001 -0.00009 0.00037 0.00028 3.13745 D67 -1.05828 0.00002 -0.00007 0.00042 0.00035 -1.05794 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011060 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-5.337609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113916 0.155451 0.073109 2 6 0 0.098161 0.057023 1.580136 3 6 0 1.248148 -0.302524 2.286490 4 6 0 1.228005 -0.426200 3.671609 5 6 0 0.052053 -0.190674 4.376701 6 6 0 -1.099844 0.171499 3.686324 7 6 0 -1.074102 0.293839 2.300858 8 1 0 -1.976046 0.583944 1.771918 9 1 0 -2.019195 0.363911 4.227047 10 1 0 0.035127 -0.283288 5.456050 11 1 0 2.132673 -0.701639 4.201056 12 1 0 2.172456 -0.481131 1.746669 13 6 0 -0.191960 -1.196019 -0.615946 14 6 0 -0.123826 -1.104212 -2.105788 15 6 0 -1.124168 -1.377411 -2.942277 16 6 0 -0.955818 -1.250633 -4.406258 17 8 0 0.052652 -0.904215 -4.978197 18 8 0 -2.100545 -1.578154 -5.048463 19 6 0 -2.064890 -1.494650 -6.491816 20 6 0 -3.427382 -1.899827 -7.010427 21 1 0 -3.671727 -2.921652 -6.714557 22 1 0 -4.205345 -1.235150 -6.630463 23 1 0 -3.435395 -1.847933 -8.101520 24 1 0 -1.805219 -0.472989 -6.774582 25 1 0 -1.274088 -2.151388 -6.858491 26 1 0 -2.094797 -1.704705 -2.587249 27 1 0 0.819023 -0.779514 -2.540852 28 1 0 0.544410 -1.931350 -0.270368 29 1 0 -1.173204 -1.558200 -0.298736 30 1 0 -0.620632 0.894070 -0.258328 31 1 0 1.091643 0.512100 -0.263917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510320 0.000000 3 C 2.528889 1.396667 0.000000 4 C 3.811656 2.425760 1.390775 0.000000 5 C 4.317932 2.807892 2.410836 1.391218 0.000000 6 C 3.811665 2.425768 2.774400 2.403402 1.390919 7 C 2.528518 1.396325 2.397644 2.774367 2.410830 8 H 2.727178 2.148665 3.383199 3.859425 3.390887 9 H 4.674272 3.403457 3.858163 3.387786 2.149425 10 H 5.401366 3.891336 3.393802 2.151188 1.083447 11 H 4.674391 3.403532 2.146448 1.083792 2.149631 12 H 2.728301 2.149429 1.085198 2.144855 3.390803 13 C 1.547523 2.545007 3.361009 4.581709 5.098704 14 C 2.528016 3.870889 4.670881 5.972057 6.548904 15 C 3.602092 4.899378 5.841513 7.083856 7.507281 16 C 4.815198 6.217536 7.109800 8.408372 8.903914 17 O 5.161621 6.628557 7.386943 8.742374 9.382070 18 O 5.842921 7.172617 8.163487 9.404568 9.766908 19 C 7.111137 8.499582 9.458121 10.736851 11.149281 20 C 8.181775 9.489810 10.528278 11.745217 12.028897 21 H 8.358951 9.585744 10.586966 11.751898 12.014191 22 H 8.094916 9.359691 10.493924 11.675118 11.847955 23 H 9.134315 10.480904 11.499332 12.742653 13.061960 24 H 7.139250 8.585166 9.563218 10.877755 11.308416 25 H 7.436070 8.830095 9.664919 10.959916 11.481837 26 H 3.926334 5.027907 6.074103 7.200618 7.442973 27 H 2.864284 4.266377 4.869794 6.235925 6.984805 28 H 2.158249 2.752658 3.112209 4.274571 4.986744 29 H 2.175212 2.784865 3.758066 4.776073 5.023056 30 H 1.093146 2.144122 3.376429 4.539271 4.807564 31 H 1.093954 2.143509 2.681918 4.048132 4.807283 6 7 8 9 10 6 C 0.000000 7 C 1.391095 0.000000 8 H 2.145412 1.085100 0.000000 9 H 1.083795 2.146699 2.465347 0.000000 10 H 2.151028 3.393921 4.285993 2.479829 0.000000 11 H 3.387696 3.858126 4.943178 4.286499 2.479864 12 H 3.859551 3.383467 4.283118 4.943310 4.285653 13 C 4.604768 3.391990 3.471762 5.406177 6.144410 14 C 6.010708 4.719756 4.617055 6.771455 7.607928 15 C 6.807206 5.503276 5.176509 7.431856 8.548272 16 C 8.217852 6.883661 6.525060 8.847117 9.959059 17 O 8.806777 7.462543 7.203769 9.520357 10.452720 18 O 8.964329 7.653134 7.155961 9.476989 10.797341 19 C 10.358663 9.027263 8.521605 10.878895 12.191348 20 C 11.141289 9.851403 9.241488 11.549387 13.038988 21 H 11.151703 9.917900 9.337280 11.543158 12.993283 22 H 10.865491 9.587022 8.881379 11.190254 12.844121 23 H 12.185490 10.879907 10.272707 12.605215 14.081915 24 H 10.504450 9.137077 8.613301 11.035490 12.369770 25 H 10.799041 9.482236 9.080680 11.391711 12.524047 26 H 6.623276 5.378623 4.924871 7.121764 8.441070 27 H 6.585149 5.308310 5.317087 7.427473 8.050538 28 H 4.772939 3.765932 4.104916 5.662776 5.980579 29 H 4.344875 3.193393 3.085603 4.989281 6.016895 30 H 4.038816 2.667461 2.460737 4.728175 5.871142 31 H 4.530235 3.363950 3.682459 5.465165 5.870851 11 12 13 14 15 11 H 0.000000 12 H 2.464594 0.000000 13 C 5.371391 3.418110 0.000000 14 C 6.710450 4.527976 1.494222 0.000000 15 C 7.879777 5.801488 2.512713 1.332304 0.000000 16 C 9.161115 6.945268 3.866902 2.450676 1.479073 17 O 9.414149 7.063737 4.378837 2.884766 2.398706 18 O 10.209898 8.101593 4.841067 3.576503 2.330157 19 C 11.514596 9.319601 6.174374 4.812215 3.673953 20 C 12.571684 10.490835 7.200881 5.966739 4.703994 21 H 12.560658 10.568962 7.230466 6.093557 4.806749 22 H 12.560928 10.555626 7.230713 6.094967 4.807973 23 H 13.552519 11.415033 8.184051 6.889733 5.672826 24 H 11.662929 9.403918 6.407353 5.002316 3.996045 25 H 11.662820 9.418981 6.407269 5.000787 3.994778 26 H 8.059698 6.203985 2.786680 2.115921 1.084107 27 H 6.869138 4.505956 2.213780 1.087968 2.072345 28 H 4.901877 2.970203 1.096529 2.121194 3.198453 29 H 5.648951 4.066596 1.092995 2.138396 2.650169 30 H 5.478420 3.703043 2.163359 2.766415 3.552007 31 H 4.742668 2.489402 2.165463 2.735382 3.956472 16 17 18 19 20 16 C 0.000000 17 O 1.210013 0.000000 18 O 1.352811 2.257297 0.000000 19 C 2.374687 2.669015 1.446206 0.000000 20 C 3.648531 4.151125 2.390245 1.513113 0.000000 21 H 3.936586 4.577772 2.655084 2.160526 1.091499 22 H 3.937861 4.579305 2.655289 2.160581 1.091510 23 H 4.489992 4.776215 3.343017 2.143418 1.092356 24 H 2.633471 2.620046 2.070771 1.091411 2.173224 25 H 2.631749 2.617477 2.070707 1.091385 2.173256 26 H 2.193684 3.311941 2.464472 3.910327 4.623674 27 H 2.617586 2.558032 3.930626 4.943531 6.266112 28 H 4.451927 4.843603 5.472726 6.760590 7.823332 29 H 4.124754 4.881370 4.839449 6.257267 7.088359 30 H 4.681605 5.095517 5.589940 6.829951 7.827806 31 H 4.945534 5.030892 6.119731 7.264810 8.470795 21 22 23 24 25 21 H 0.000000 22 H 1.770906 0.000000 23 H 1.769857 1.769840 0.000000 24 H 3.079514 2.522353 2.511715 0.000000 25 H 2.522439 3.079570 2.511664 1.762430 0.000000 26 H 4.582831 4.585027 5.676698 4.374327 4.372253 27 H 6.494260 6.494367 7.082558 4.990498 4.990507 28 H 7.764283 7.968418 8.784803 7.067699 6.838035 29 H 7.018859 7.027732 8.129262 6.596492 6.587294 30 H 8.096407 7.614975 8.772522 6.762667 7.298217 31 H 8.723021 8.464270 9.353708 7.193814 7.495282 26 27 28 29 30 26 H 0.000000 27 H 3.057528 0.000000 28 H 3.519194 2.560710 0.000000 29 H 2.471455 3.098774 1.757909 0.000000 30 H 3.788228 3.175437 3.056217 2.514079 0.000000 31 H 4.523880 2.631922 2.503987 3.068694 1.754371 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600722 -0.454035 0.701697 2 6 0 -3.030001 -0.095719 0.370280 3 6 0 -3.918355 -1.061891 -0.107233 4 6 0 -5.225603 -0.727893 -0.444583 5 6 0 -5.668398 0.583969 -0.308792 6 6 0 -4.795361 1.555729 0.168851 7 6 0 -3.488864 1.216170 0.504874 8 1 0 -2.817447 1.979897 0.883505 9 1 0 -5.132708 2.579134 0.284825 10 1 0 -6.687361 0.845527 -0.567944 11 1 0 -5.900390 -1.493783 -0.808836 12 1 0 -3.585140 -2.089563 -0.209765 13 6 0 -0.660285 -0.348662 -0.522763 14 6 0 0.741432 -0.754173 -0.201129 15 6 0 1.817677 0.020501 -0.330016 16 6 0 3.166078 -0.475708 0.021050 17 8 0 3.430006 -1.579313 0.441203 18 8 0 4.097263 0.482619 -0.190138 19 6 0 5.463071 0.119158 0.116418 20 6 0 6.337615 1.315742 -0.188327 21 1 0 6.266791 1.595400 -1.241012 22 1 0 6.049519 2.176700 0.417600 23 1 0 7.379871 1.074725 0.032700 24 1 0 5.517797 -0.172413 1.166736 25 1 0 5.734218 -0.751044 -0.483872 26 1 0 1.750511 1.038045 -0.697958 27 1 0 0.892301 -1.763099 0.176998 28 1 0 -1.048887 -1.004612 -1.310859 29 1 0 -0.683302 0.669655 -0.919169 30 1 0 -1.226634 0.203467 1.490822 31 1 0 -1.557003 -1.473613 1.095758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3020571 0.1532827 0.1466958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2312269333 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000116 0.000008 -0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671586966 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010671 -0.000001208 0.000020457 2 6 -0.000008081 0.000011474 -0.000043806 3 6 0.000022460 -0.000017338 -0.000001242 4 6 0.000017976 -0.000003573 0.000006103 5 6 -0.000005386 -0.000003137 0.000017835 6 6 -0.000013476 0.000003392 0.000018751 7 6 -0.000020362 0.000013303 -0.000005464 8 1 -0.000001658 0.000002239 -0.000003453 9 1 -0.000004206 0.000000049 0.000001446 10 1 0.000000646 0.000001199 0.000004910 11 1 0.000004394 -0.000002314 0.000001710 12 1 0.000004845 0.000001600 -0.000002025 13 6 -0.000023078 -0.000037149 0.000014250 14 6 0.000095794 -0.000023585 -0.000010957 15 6 -0.000059518 -0.000005466 0.000054426 16 6 0.000152870 0.000058032 -0.000015370 17 8 -0.000068257 -0.000011200 0.000010500 18 8 -0.000074578 -0.000036830 -0.000108772 19 6 -0.000026192 -0.000013029 0.000084171 20 6 0.000006469 0.000003117 0.000001183 21 1 -0.000000634 -0.000006403 0.000001765 22 1 -0.000004628 0.000003961 0.000002846 23 1 0.000001888 0.000000697 -0.000001658 24 1 0.000014252 0.000012762 -0.000009338 25 1 0.000016393 -0.000004645 -0.000014697 26 1 -0.000000837 0.000013088 0.000001132 27 1 -0.000022349 0.000009972 -0.000012270 28 1 -0.000004868 0.000007524 0.000003485 29 1 -0.000004938 0.000007631 -0.000011965 30 1 -0.000008232 0.000000991 0.000000138 31 1 0.000002620 0.000014846 -0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152870 RMS 0.000030268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087252 RMS 0.000015418 Search for a local minimum. Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.94D-07 DEPred=-5.34D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.09D-03 DXMaxT set to 1.56D+00 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00298 0.00313 0.00516 0.01480 Eigenvalues --- 0.01812 0.01896 0.02044 0.02392 0.02734 Eigenvalues --- 0.02808 0.02825 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02861 0.04029 Eigenvalues --- 0.04087 0.05248 0.05340 0.05408 0.05436 Eigenvalues --- 0.05487 0.05646 0.06871 0.08916 0.09311 Eigenvalues --- 0.11338 0.12738 0.12859 0.13669 0.15207 Eigenvalues --- 0.15762 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16071 0.19932 Eigenvalues --- 0.20939 0.21889 0.21998 0.22000 0.22009 Eigenvalues --- 0.22129 0.23462 0.24820 0.24989 0.25293 Eigenvalues --- 0.26591 0.28418 0.29092 0.30739 0.31373 Eigenvalues --- 0.31778 0.31829 0.32009 0.32048 0.32069 Eigenvalues --- 0.32117 0.32149 0.32371 0.32703 0.33129 Eigenvalues --- 0.33203 0.33252 0.33266 0.33298 0.33312 Eigenvalues --- 0.33981 0.36803 0.45742 0.48674 0.50357 Eigenvalues --- 0.50600 0.56178 0.56578 0.56754 0.56846 Eigenvalues --- 0.58594 1.00897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.64334733D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60470 -0.43438 -0.24747 0.04526 0.02067 RFO-DIIS coefs: 0.01123 Iteration 1 RMS(Cart)= 0.00118820 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00001 0.00009 -0.00009 -0.00000 2.85409 R2 2.92440 0.00002 -0.00038 0.00044 0.00006 2.92445 R3 2.06575 0.00001 0.00001 0.00001 0.00002 2.06576 R4 2.06727 0.00001 0.00002 -0.00001 0.00001 2.06728 R5 2.63932 0.00004 0.00026 -0.00016 0.00011 2.63943 R6 2.63867 0.00003 0.00028 -0.00017 0.00011 2.63878 R7 2.62818 0.00002 0.00029 -0.00022 0.00008 2.62826 R8 2.05073 0.00000 -0.00003 0.00004 0.00000 2.05073 R9 2.62902 0.00003 0.00027 -0.00018 0.00009 2.62911 R10 2.04807 0.00001 -0.00003 0.00003 0.00000 2.04807 R11 2.62846 0.00002 0.00027 -0.00020 0.00007 2.62853 R12 2.04742 0.00000 -0.00003 0.00003 0.00000 2.04742 R13 2.62879 0.00003 0.00030 -0.00020 0.00010 2.62889 R14 2.04807 0.00000 -0.00003 0.00003 -0.00000 2.04807 R15 2.05054 0.00000 -0.00004 0.00004 -0.00000 2.05054 R16 2.82367 0.00002 -0.00003 0.00016 0.00013 2.82380 R17 2.07214 -0.00001 0.00009 -0.00009 -0.00001 2.07213 R18 2.06546 -0.00000 -0.00004 -0.00001 -0.00004 2.06542 R19 2.51769 0.00003 0.00015 -0.00006 0.00009 2.51778 R20 2.05596 -0.00001 -0.00009 0.00002 -0.00007 2.05589 R21 2.79504 0.00005 -0.00078 0.00083 0.00005 2.79510 R22 2.04867 -0.00000 -0.00005 0.00003 -0.00002 2.04865 R23 2.28659 -0.00007 0.00009 -0.00017 -0.00008 2.28651 R24 2.55644 0.00009 0.00034 -0.00007 0.00027 2.55671 R25 2.73293 -0.00006 -0.00047 0.00024 -0.00023 2.73270 R26 2.85937 -0.00000 -0.00001 -0.00001 -0.00002 2.85935 R27 2.06247 0.00002 0.00006 0.00000 0.00006 2.06253 R28 2.06242 0.00002 0.00006 0.00001 0.00007 2.06249 R29 2.06263 0.00001 -0.00003 0.00004 0.00001 2.06264 R30 2.06266 0.00001 -0.00003 0.00004 0.00001 2.06266 R31 2.06425 0.00000 -0.00001 0.00001 0.00000 2.06426 A1 1.96635 0.00000 -0.00001 0.00007 0.00005 1.96640 A2 1.91724 -0.00000 -0.00006 0.00001 -0.00005 1.91720 A3 1.91556 -0.00000 -0.00015 0.00016 0.00001 1.91557 A4 1.89892 0.00000 0.00005 -0.00004 0.00001 1.89893 A5 1.90096 0.00000 0.00028 -0.00024 0.00004 1.90100 A6 1.86176 -0.00000 -0.00011 0.00003 -0.00007 1.86168 A7 2.10927 -0.00000 -0.00000 -0.00002 -0.00003 2.10925 A8 2.10916 0.00001 -0.00001 0.00006 0.00005 2.10921 A9 2.06448 -0.00000 0.00002 -0.00004 -0.00002 2.06446 A10 2.11140 0.00000 -0.00001 0.00002 0.00001 2.11141 A11 2.08530 -0.00000 -0.00000 -0.00000 -0.00001 2.08529 A12 2.08647 -0.00000 0.00002 -0.00002 -0.00000 2.08646 A13 2.09664 0.00000 0.00000 0.00000 0.00001 2.09664 A14 2.09098 -0.00000 -0.00001 0.00000 -0.00001 2.09097 A15 2.09556 0.00000 0.00001 -0.00000 0.00000 2.09556 A16 2.08580 0.00000 0.00001 -0.00001 0.00000 2.08580 A17 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A18 2.09878 -0.00000 -0.00001 0.00001 -0.00000 2.09877 A19 2.09660 0.00000 -0.00001 0.00001 -0.00000 2.09660 A20 2.09566 0.00000 0.00001 -0.00000 0.00001 2.09566 A21 2.09091 -0.00000 0.00000 -0.00001 -0.00000 2.09091 A22 2.11144 0.00000 -0.00001 0.00001 0.00001 2.11145 A23 2.08468 -0.00000 -0.00001 -0.00001 -0.00002 2.08466 A24 2.08704 0.00000 0.00002 -0.00000 0.00002 2.08705 A25 1.96199 0.00000 0.00016 -0.00016 0.00000 1.96199 A26 1.88870 -0.00001 -0.00000 -0.00000 -0.00000 1.88870 A27 1.91517 0.00000 0.00010 -0.00018 -0.00008 1.91509 A28 1.90161 0.00001 -0.00014 0.00035 0.00022 1.90183 A29 1.92908 -0.00001 -0.00018 -0.00002 -0.00020 1.92888 A30 1.86420 0.00000 0.00004 0.00002 0.00007 1.86426 A31 2.18851 -0.00006 -0.00061 0.00022 -0.00039 2.18812 A32 2.04493 0.00005 0.00041 -0.00003 0.00038 2.04531 A33 2.04971 0.00001 0.00020 -0.00020 0.00001 2.04972 A34 2.11578 -0.00000 0.00007 -0.00006 0.00001 2.11579 A35 2.12767 -0.00000 -0.00030 0.00025 -0.00005 2.12762 A36 2.03972 0.00000 0.00023 -0.00019 0.00004 2.03976 A37 2.19845 0.00003 0.00023 -0.00004 0.00020 2.19865 A38 1.93137 -0.00000 -0.00024 0.00020 -0.00002 1.93135 A39 2.15336 -0.00003 -0.00003 -0.00016 -0.00018 2.15318 A40 2.02522 -0.00002 0.00018 -0.00025 -0.00007 2.02515 A41 1.88011 -0.00001 0.00012 -0.00007 0.00005 1.88016 A42 1.89493 0.00000 0.00019 -0.00011 0.00008 1.89501 A43 1.89487 0.00001 0.00015 -0.00004 0.00011 1.89498 A44 1.95638 0.00001 0.00001 -0.00001 0.00001 1.95639 A45 1.95646 0.00000 -0.00003 0.00002 -0.00002 1.95644 A46 1.87953 -0.00001 -0.00042 0.00020 -0.00021 1.87931 A47 1.93837 -0.00000 -0.00006 0.00003 -0.00003 1.93834 A48 1.93844 0.00000 -0.00003 0.00002 -0.00002 1.93842 A49 1.91371 -0.00000 -0.00011 0.00011 0.00000 1.91371 A50 1.89248 0.00000 0.00005 -0.00004 0.00001 1.89249 A51 1.88976 0.00000 0.00007 -0.00006 0.00001 1.88978 A52 1.88972 0.00000 0.00009 -0.00007 0.00002 1.88974 D1 1.52725 -0.00001 -0.00090 -0.00065 -0.00155 1.52570 D2 -1.58902 -0.00000 -0.00096 -0.00053 -0.00150 -1.59051 D3 -2.63591 -0.00000 -0.00088 -0.00065 -0.00153 -2.63744 D4 0.53101 -0.00000 -0.00095 -0.00053 -0.00148 0.52953 D5 -0.59419 -0.00001 -0.00114 -0.00050 -0.00164 -0.59583 D6 2.57273 -0.00001 -0.00121 -0.00039 -0.00159 2.57114 D7 -3.10359 -0.00000 0.00052 -0.00029 0.00024 -3.10335 D8 -1.00270 0.00000 0.00046 0.00005 0.00051 -1.00219 D9 1.02535 0.00000 0.00056 -0.00002 0.00054 1.02589 D10 1.04919 -0.00000 0.00057 -0.00032 0.00025 1.04944 D11 -3.13310 0.00000 0.00050 0.00002 0.00052 -3.13258 D12 -1.10506 0.00001 0.00061 -0.00005 0.00056 -1.10450 D13 -0.97387 -0.00000 0.00052 -0.00021 0.00031 -0.97356 D14 1.12702 0.00000 0.00045 0.00013 0.00058 1.12760 D15 -3.12812 0.00001 0.00056 0.00006 0.00062 -3.12751 D16 -3.11353 0.00000 -0.00016 0.00021 0.00004 -3.11348 D17 0.03560 0.00000 -0.00014 0.00021 0.00008 0.03567 D18 0.00338 0.00000 -0.00010 0.00009 -0.00001 0.00337 D19 -3.13069 0.00000 -0.00007 0.00010 0.00003 -3.13066 D20 3.11347 -0.00000 0.00018 -0.00022 -0.00004 3.11342 D21 -0.03527 -0.00000 0.00015 -0.00021 -0.00005 -0.03532 D22 -0.00343 -0.00000 0.00011 -0.00011 0.00001 -0.00343 D23 3.13101 -0.00000 0.00009 -0.00009 -0.00000 3.13101 D24 -0.00049 0.00000 0.00002 -0.00002 0.00000 -0.00049 D25 -3.13649 -0.00000 0.00004 -0.00005 -0.00001 -3.13650 D26 3.13356 -0.00000 -0.00000 -0.00003 -0.00003 3.13354 D27 -0.00244 -0.00000 0.00002 -0.00006 -0.00004 -0.00248 D28 -0.00240 -0.00000 0.00004 -0.00004 -0.00000 -0.00240 D29 -3.13804 0.00000 0.00011 -0.00007 0.00004 -3.13800 D30 3.13359 -0.00000 0.00002 -0.00001 0.00001 3.13359 D31 -0.00206 0.00000 0.00009 -0.00004 0.00005 -0.00200 D32 0.00234 0.00000 -0.00002 0.00003 0.00000 0.00234 D33 -3.13411 0.00000 -0.00001 0.00000 -0.00001 -3.13412 D34 3.13798 -0.00000 -0.00010 0.00006 -0.00004 3.13794 D35 0.00153 -0.00000 -0.00008 0.00003 -0.00005 0.00148 D36 0.00061 -0.00000 -0.00005 0.00005 -0.00001 0.00061 D37 -3.13382 0.00000 -0.00003 0.00003 0.00000 -3.13382 D38 3.13707 0.00000 -0.00007 0.00007 0.00001 3.13708 D39 0.00264 0.00000 -0.00004 0.00006 0.00002 0.00266 D40 -2.10886 0.00000 -0.00038 0.00053 0.00015 -2.10871 D41 1.02357 -0.00001 -0.00005 -0.00021 -0.00026 1.02331 D42 2.08090 0.00001 -0.00039 0.00040 0.00001 2.08091 D43 -1.06985 -0.00001 -0.00006 -0.00034 -0.00040 -1.07025 D44 0.03760 0.00000 -0.00026 0.00017 -0.00009 0.03751 D45 -3.11316 -0.00001 0.00007 -0.00057 -0.00050 -3.11365 D46 3.13793 -0.00001 0.00003 -0.00012 -0.00009 3.13784 D47 -0.00725 -0.00001 -0.00014 -0.00016 -0.00030 -0.00755 D48 0.00552 0.00001 -0.00030 0.00062 0.00032 0.00585 D49 -3.13966 0.00000 -0.00048 0.00059 0.00011 -3.13955 D50 0.00025 -0.00001 -0.00062 -0.00023 -0.00085 -0.00060 D51 -3.14086 -0.00002 -0.00066 -0.00026 -0.00092 3.14140 D52 -3.13793 -0.00001 -0.00046 -0.00019 -0.00065 -3.13858 D53 0.00415 -0.00002 -0.00050 -0.00022 -0.00072 0.00343 D54 -3.14122 0.00000 -0.00008 0.00009 0.00001 -3.14121 D55 0.00084 -0.00000 -0.00012 0.00007 -0.00006 0.00079 D56 3.13958 0.00000 0.00017 0.00010 0.00027 3.13986 D57 -1.02138 0.00001 0.00037 -0.00001 0.00036 -1.02102 D58 1.01731 0.00000 0.00006 0.00015 0.00020 1.01751 D59 -1.05363 -0.00000 0.00011 -0.00017 -0.00007 -1.05370 D60 1.05394 -0.00000 0.00011 -0.00019 -0.00008 1.05386 D61 -3.14144 -0.00000 0.00012 -0.00019 -0.00007 -3.14151 D62 -3.13716 -0.00000 -0.00021 0.00001 -0.00020 -3.13736 D63 -1.02959 -0.00000 -0.00021 0.00000 -0.00021 -1.02980 D64 1.05821 -0.00000 -0.00019 -0.00000 -0.00020 1.05801 D65 1.02987 0.00000 0.00034 -0.00026 0.00009 1.02996 D66 3.13745 0.00000 0.00034 -0.00027 0.00007 3.13752 D67 -1.05794 0.00000 0.00036 -0.00027 0.00009 -1.05785 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005582 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-1.303405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113680 0.155865 0.073220 2 6 0 0.098002 0.057138 1.580228 3 6 0 1.247716 -0.303946 2.286356 4 6 0 1.227635 -0.427956 3.671487 5 6 0 0.052028 -0.191237 4.376843 6 6 0 -1.099587 0.172466 3.686722 7 6 0 -1.073915 0.295136 2.301231 8 1 0 -1.975592 0.586430 1.772491 9 1 0 -2.018634 0.365800 4.227633 10 1 0 0.035173 -0.284074 5.456175 11 1 0 2.132064 -0.704593 4.200718 12 1 0 2.171745 -0.483465 1.746354 13 6 0 -0.191738 -1.195570 -0.616174 14 6 0 -0.123344 -1.103453 -2.106053 15 6 0 -1.123853 -1.376704 -2.942401 16 6 0 -0.955843 -1.249683 -4.406428 17 8 0 0.052046 -0.902252 -4.978689 18 8 0 -2.100439 -1.578455 -5.048529 19 6 0 -2.065008 -1.494855 -6.491760 20 6 0 -3.427197 -1.901081 -7.010316 21 1 0 -3.670654 -2.923149 -6.714542 22 1 0 -4.205668 -1.237088 -6.630186 23 1 0 -3.435340 -1.849056 -8.101403 24 1 0 -1.806097 -0.472981 -6.774588 25 1 0 -1.273669 -2.150876 -6.858673 26 1 0 -2.094265 -1.704395 -2.587176 27 1 0 0.819236 -0.778247 -2.541230 28 1 0 0.544578 -1.930852 -0.270388 29 1 0 -1.173076 -1.557827 -0.299420 30 1 0 -0.621143 0.894318 -0.258004 31 1 0 1.091242 0.513018 -0.263770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510320 0.000000 3 C 2.528919 1.396725 0.000000 4 C 3.811727 2.425850 1.390816 0.000000 5 C 4.318039 2.808000 2.410915 1.391264 0.000000 6 C 3.811783 2.425869 2.774496 2.403477 1.390958 7 C 2.528599 1.396381 2.397727 2.774454 2.410908 8 H 2.727264 2.148699 3.383274 3.859511 3.390967 9 H 4.674397 3.403554 3.858259 3.387862 2.149464 10 H 5.401474 3.891445 3.393879 2.151228 1.083448 11 H 4.674452 3.403617 2.146479 1.083793 2.149676 12 H 2.728324 2.149479 1.085200 2.144892 3.390881 13 C 1.547553 2.545075 3.360312 4.581254 5.098856 14 C 2.528101 3.870999 4.670361 5.971717 6.549110 15 C 3.601975 4.899286 5.840808 7.083299 7.507287 16 C 4.815256 6.217590 7.109391 8.408063 8.904043 17 O 5.161898 6.628871 7.387047 8.742569 9.382512 18 O 5.843159 7.172777 8.163029 9.404169 9.767043 19 C 7.111295 8.499663 9.457680 10.736449 11.149340 20 C 8.182012 9.489947 10.527761 11.744720 12.028964 21 H 8.359140 9.585827 10.586158 11.751120 12.014180 22 H 8.095230 9.359888 10.493563 11.674756 11.848058 23 H 9.134535 10.481034 11.498866 12.742206 13.062034 24 H 7.139570 8.585428 9.563213 10.877777 11.308688 25 H 7.436191 8.830167 9.664372 10.959436 11.481920 26 H 3.925977 5.027553 6.073006 7.199665 7.442700 27 H 2.864563 4.266669 4.869717 6.235972 6.985194 28 H 2.158270 2.752510 3.110975 4.273598 4.986545 29 H 2.175165 2.785108 3.757484 4.775785 5.023533 30 H 1.093155 2.144094 3.376720 4.539525 4.807640 31 H 1.093960 2.143521 2.682360 4.048491 4.807414 6 7 8 9 10 6 C 0.000000 7 C 1.391148 0.000000 8 H 2.145468 1.085098 0.000000 9 H 1.083794 2.146745 2.465411 0.000000 10 H 2.151063 3.394000 4.286080 2.479874 0.000000 11 H 3.387771 3.858214 4.943265 4.286579 2.479912 12 H 3.859649 3.383551 4.283196 4.943407 4.285729 13 C 4.605500 3.392888 3.473238 5.407208 6.144570 14 C 6.011428 4.720570 4.618402 6.772474 7.608141 15 C 6.807774 5.503927 5.177795 7.432788 8.548290 16 C 8.218410 6.884264 6.526121 8.847956 9.959190 17 O 8.807419 7.463160 7.204577 9.521137 10.453173 18 O 8.965046 7.653957 7.157418 9.478081 10.797457 19 C 10.359222 9.027902 8.522769 10.879778 12.191386 20 C 11.141992 9.852218 9.242974 11.550511 13.039023 21 H 11.152556 9.918899 9.339171 11.544590 12.993238 22 H 10.866148 9.587794 8.882761 11.191274 12.844186 23 H 12.186148 10.880656 10.274058 12.606260 14.081959 24 H 10.504988 9.137646 8.614154 11.036195 12.370025 25 H 10.799703 9.482969 9.081990 11.392753 12.524117 26 H 6.623729 5.379197 4.926324 7.122714 8.440813 27 H 6.585828 5.309011 5.318045 7.428315 8.050929 28 H 4.773463 3.766665 4.106254 5.663644 5.980376 29 H 4.346107 3.194791 3.087829 4.990944 6.017407 30 H 4.038669 2.667153 2.460130 4.727923 5.871219 31 H 4.530132 3.363719 3.682013 5.464953 5.870980 11 12 13 14 15 11 H 0.000000 12 H 2.464625 0.000000 13 C 5.370620 3.416823 0.000000 14 C 6.709793 4.526903 1.494290 0.000000 15 C 7.878888 5.800281 2.512564 1.332352 0.000000 16 C 9.160527 6.944467 3.866887 2.450748 1.479101 17 O 9.414195 7.063618 4.379155 2.885010 2.398815 18 O 10.209128 8.100678 4.841024 3.576688 2.330279 19 C 11.513861 9.318771 6.174238 4.812242 3.673919 20 C 12.570769 10.489854 7.200763 5.966862 4.704072 21 H 12.559316 10.567518 7.230317 6.093675 4.806947 22 H 12.560210 10.554893 7.230609 6.095163 4.807997 23 H 13.551678 11.414138 8.183927 6.889809 5.672865 24 H 11.662766 9.403711 6.407367 5.002437 3.995977 25 H 11.661941 9.417941 6.407182 5.000774 3.994869 26 H 8.058348 6.202337 2.786281 2.115925 1.084096 27 H 6.868974 4.505502 2.214061 1.087932 2.072362 28 H 4.900471 2.968139 1.096526 2.121409 3.198498 29 H 5.648292 4.065374 1.092973 2.138298 2.649637 30 H 5.478766 3.703507 2.163402 2.766618 3.551935 31 H 4.743157 2.490193 2.165525 2.735362 3.956357 16 17 18 19 20 16 C 0.000000 17 O 1.209971 0.000000 18 O 1.352954 2.257281 0.000000 19 C 2.374650 2.668796 1.446084 0.000000 20 C 3.648580 4.150939 2.390184 1.513102 0.000000 21 H 3.936760 4.577740 2.655066 2.160499 1.091502 22 H 3.937845 4.579048 2.655214 2.160563 1.091514 23 H 4.489988 4.775944 3.342937 2.143414 1.092358 24 H 2.633321 2.619584 2.070746 1.091445 2.173246 25 H 2.631856 2.617426 2.070709 1.091424 2.173264 26 H 2.193729 3.312011 2.464580 3.910311 4.623803 27 H 2.617656 2.558352 3.930825 4.943589 6.266233 28 H 4.452200 4.844451 5.472744 6.760584 7.823203 29 H 4.124277 4.881215 4.838850 6.256563 7.087666 30 H 4.681686 5.095656 5.590353 6.830270 7.828276 31 H 4.945634 5.031241 6.120050 7.265076 8.471130 21 22 23 24 25 21 H 0.000000 22 H 1.770920 0.000000 23 H 1.769868 1.769856 0.000000 24 H 3.079530 2.522429 2.511664 0.000000 25 H 2.522443 3.079583 2.511632 1.762352 0.000000 26 H 4.583177 4.585011 5.676805 4.374224 4.372460 27 H 6.494325 6.494595 7.082625 4.990679 4.990458 28 H 7.764016 7.968260 8.784716 7.067933 6.838123 29 H 7.018247 7.026955 8.128567 6.595863 6.586777 30 H 8.096879 7.615537 8.772953 6.763097 7.298481 31 H 8.723266 8.464714 9.354028 7.194270 7.495458 26 27 28 29 30 26 H 0.000000 27 H 3.057507 0.000000 28 H 3.518846 2.561378 0.000000 29 H 2.470607 3.098833 1.757932 0.000000 30 H 3.787933 3.175734 3.056247 2.513834 0.000000 31 H 4.523560 2.632143 2.504274 3.068682 1.754334 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600814 -0.453826 0.702011 2 6 0 -3.030066 -0.095642 0.370336 3 6 0 -3.917888 -1.061669 -0.108624 4 6 0 -5.225129 -0.727778 -0.446273 5 6 0 -5.668477 0.583828 -0.309348 6 6 0 -4.796001 1.555441 0.169732 7 6 0 -3.489495 1.215993 0.506053 8 1 0 -2.818527 1.979559 0.885799 9 1 0 -5.133767 2.578607 0.286584 10 1 0 -6.687421 0.845276 -0.568691 11 1 0 -5.899458 -1.493538 -0.811648 12 1 0 -3.584267 -2.089124 -0.212026 13 6 0 -0.660199 -0.348959 -0.522394 14 6 0 0.741467 -0.754679 -0.200486 15 6 0 1.817597 0.020218 -0.329482 16 6 0 3.166107 -0.475622 0.021802 17 8 0 3.430367 -1.578698 0.443014 18 8 0 4.097320 0.482595 -0.190673 19 6 0 5.463066 0.119425 0.115928 20 6 0 6.337606 1.315723 -0.189900 21 1 0 6.266670 1.594478 -1.242821 22 1 0 6.049565 2.177193 0.415331 23 1 0 7.379880 1.074869 0.031230 24 1 0 5.518033 -0.171404 1.166475 25 1 0 5.734218 -0.751334 -0.483624 26 1 0 1.750213 1.037580 -0.697855 27 1 0 0.892469 -1.763350 0.178168 28 1 0 -1.048998 -1.004825 -1.310458 29 1 0 -0.682785 0.669340 -0.918812 30 1 0 -1.226838 0.204006 1.490925 31 1 0 -1.557129 -1.473218 1.096573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3017512 0.1532747 0.1466945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2170591780 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000066 0.000003 -0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671587135 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005084 0.000010863 0.000012233 2 6 -0.000015433 -0.000002218 0.000008792 3 6 -0.000014468 -0.000006428 0.000017720 4 6 -0.000012553 0.000006267 -0.000018960 5 6 -0.000006731 0.000003469 -0.000021081 6 6 0.000022810 -0.000003436 -0.000006765 7 6 0.000022644 0.000000843 0.000005708 8 1 -0.000002123 0.000000881 -0.000001959 9 1 -0.000003256 0.000000471 0.000001000 10 1 0.000000175 -0.000000769 0.000003399 11 1 0.000003103 -0.000000933 0.000001964 12 1 0.000003804 0.000000302 -0.000000506 13 6 0.000005511 -0.000003400 -0.000006784 14 6 -0.000003072 -0.000024974 -0.000001329 15 6 0.000003320 0.000001647 0.000039091 16 6 0.000042185 0.000018143 -0.000047176 17 8 -0.000019693 0.000003240 0.000027908 18 8 -0.000017972 -0.000019105 -0.000014942 19 6 0.000007658 0.000003865 0.000017247 20 6 0.000002719 0.000000333 0.000000529 21 1 -0.000003706 -0.000004523 0.000000428 22 1 -0.000004839 0.000001771 0.000001000 23 1 0.000000425 0.000000100 0.000000413 24 1 -0.000000547 0.000001809 -0.000000145 25 1 -0.000001356 -0.000004238 -0.000000921 26 1 -0.000005864 0.000010058 -0.000004826 27 1 0.000005444 0.000005070 -0.000000633 28 1 -0.000004030 0.000006451 -0.000008713 29 1 -0.000009541 -0.000005550 0.000000359 30 1 -0.000005352 -0.000006336 -0.000000591 31 1 0.000005656 0.000006325 -0.000002460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047176 RMS 0.000011911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028629 RMS 0.000006925 Search for a local minimum. Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.69D-07 DEPred=-1.30D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.57D-03 DXMaxT set to 1.56D+00 ITU= 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00291 0.00313 0.00368 0.01462 Eigenvalues --- 0.01812 0.01897 0.02036 0.02097 0.02744 Eigenvalues --- 0.02795 0.02825 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02862 0.04034 Eigenvalues --- 0.04142 0.05255 0.05392 0.05423 0.05463 Eigenvalues --- 0.05496 0.05646 0.06863 0.08940 0.09368 Eigenvalues --- 0.11349 0.12723 0.12861 0.13672 0.15246 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16038 0.16147 0.20481 Eigenvalues --- 0.21293 0.21888 0.22000 0.22002 0.22019 Eigenvalues --- 0.22118 0.23462 0.24809 0.24981 0.25417 Eigenvalues --- 0.26743 0.28646 0.29182 0.30829 0.31724 Eigenvalues --- 0.31778 0.31855 0.32005 0.32053 0.32075 Eigenvalues --- 0.32116 0.32142 0.32596 0.32765 0.33197 Eigenvalues --- 0.33252 0.33266 0.33297 0.33312 0.33645 Eigenvalues --- 0.33894 0.36933 0.44450 0.48568 0.50361 Eigenvalues --- 0.50619 0.56155 0.56627 0.56797 0.57055 Eigenvalues --- 0.66631 1.00116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.55449173D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.83913 -0.75166 -0.09290 0.01894 -0.00898 RFO-DIIS coefs: -0.00453 0.00000 Iteration 1 RMS(Cart)= 0.00136572 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00001 0.00003 -0.00005 -0.00002 2.85407 R2 2.92445 0.00001 -0.00002 0.00003 0.00001 2.92446 R3 2.06576 -0.00000 0.00001 -0.00000 0.00000 2.06577 R4 2.06728 0.00001 -0.00001 0.00003 0.00002 2.06731 R5 2.63943 -0.00001 0.00009 -0.00006 0.00003 2.63946 R6 2.63878 -0.00002 0.00009 -0.00009 0.00000 2.63878 R7 2.62826 -0.00002 0.00007 -0.00008 -0.00000 2.62826 R8 2.05073 0.00000 -0.00001 0.00002 0.00001 2.05074 R9 2.62911 -0.00001 0.00008 -0.00006 0.00002 2.62913 R10 2.04807 0.00000 -0.00001 0.00002 0.00001 2.04808 R11 2.62853 -0.00002 0.00007 -0.00007 -0.00000 2.62853 R12 2.04742 0.00000 -0.00001 0.00002 0.00001 2.04743 R13 2.62889 -0.00002 0.00009 -0.00007 0.00002 2.62891 R14 2.04807 0.00000 -0.00001 0.00002 0.00001 2.04808 R15 2.05054 0.00000 -0.00001 0.00002 0.00000 2.05054 R16 2.82380 -0.00002 0.00015 -0.00015 0.00000 2.82380 R17 2.07213 -0.00001 0.00001 -0.00002 -0.00002 2.07212 R18 2.06542 0.00001 -0.00005 0.00006 0.00001 2.06543 R19 2.51778 -0.00002 0.00009 -0.00008 0.00001 2.51779 R20 2.05589 0.00001 -0.00006 0.00005 -0.00001 2.05588 R21 2.79510 0.00002 -0.00010 0.00012 0.00003 2.79512 R22 2.04865 0.00000 -0.00002 0.00001 -0.00001 2.04864 R23 2.28651 -0.00003 -0.00004 -0.00001 -0.00005 2.28646 R24 2.55671 0.00002 0.00025 -0.00011 0.00014 2.55686 R25 2.73270 -0.00002 -0.00026 0.00012 -0.00014 2.73257 R26 2.85935 0.00000 -0.00000 0.00001 0.00001 2.85936 R27 2.06253 0.00000 0.00005 -0.00002 0.00003 2.06256 R28 2.06249 0.00000 0.00006 -0.00002 0.00003 2.06252 R29 2.06264 0.00001 -0.00001 0.00002 0.00001 2.06265 R30 2.06266 0.00000 -0.00001 0.00002 0.00001 2.06267 R31 2.06426 -0.00000 -0.00000 0.00001 0.00000 2.06426 A1 1.96640 -0.00000 0.00007 -0.00008 -0.00001 1.96639 A2 1.91720 0.00000 -0.00007 0.00005 -0.00001 1.91718 A3 1.91557 0.00000 -0.00001 0.00003 0.00002 1.91560 A4 1.89893 -0.00000 0.00005 -0.00006 -0.00001 1.89892 A5 1.90100 0.00000 0.00003 -0.00001 0.00002 1.90102 A6 1.86168 0.00000 -0.00008 0.00007 -0.00001 1.86167 A7 2.10925 -0.00000 -0.00003 0.00001 -0.00002 2.10923 A8 2.10921 0.00000 0.00004 -0.00002 0.00002 2.10923 A9 2.06446 0.00000 -0.00002 0.00001 -0.00001 2.06445 A10 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A11 2.08529 0.00000 -0.00000 0.00001 0.00001 2.08530 A12 2.08646 -0.00000 -0.00000 -0.00001 -0.00001 2.08646 A13 2.09664 -0.00000 0.00001 -0.00001 0.00000 2.09664 A14 2.09097 0.00000 -0.00001 0.00001 -0.00000 2.09097 A15 2.09556 0.00000 0.00000 -0.00000 0.00000 2.09556 A16 2.08580 0.00000 0.00000 -0.00000 0.00000 2.08580 A17 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A18 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09878 A19 2.09660 0.00000 -0.00000 0.00001 0.00000 2.09660 A20 2.09566 0.00000 0.00000 0.00000 0.00000 2.09567 A21 2.09091 -0.00000 0.00000 -0.00001 -0.00001 2.09090 A22 2.11145 -0.00000 0.00001 -0.00001 0.00000 2.11145 A23 2.08466 -0.00000 -0.00002 0.00001 -0.00001 2.08465 A24 2.08705 0.00000 0.00001 0.00000 0.00001 2.08707 A25 1.96199 -0.00000 0.00007 -0.00008 -0.00001 1.96198 A26 1.88870 0.00000 0.00002 -0.00002 0.00000 1.88870 A27 1.91509 0.00000 -0.00008 0.00010 0.00002 1.91511 A28 1.90183 -0.00000 0.00019 -0.00015 0.00004 1.90187 A29 1.92888 -0.00000 -0.00019 0.00011 -0.00008 1.92881 A30 1.86426 0.00000 -0.00000 0.00003 0.00003 1.86429 A31 2.18812 -0.00000 -0.00032 0.00016 -0.00016 2.18797 A32 2.04531 -0.00000 0.00031 -0.00018 0.00013 2.04544 A33 2.04972 0.00000 0.00001 0.00002 0.00003 2.04974 A34 2.11579 -0.00001 0.00006 -0.00008 -0.00002 2.11577 A35 2.12762 0.00001 -0.00013 0.00015 0.00002 2.12764 A36 2.03976 -0.00000 0.00007 -0.00007 0.00000 2.03977 A37 2.19865 -0.00001 0.00022 -0.00017 0.00005 2.19870 A38 1.93135 -0.00002 0.00001 -0.00008 -0.00006 1.93128 A39 2.15318 0.00003 -0.00023 0.00024 0.00001 2.15320 A40 2.02515 0.00001 -0.00006 0.00006 0.00000 2.02515 A41 1.88016 -0.00001 0.00008 -0.00007 0.00001 1.88018 A42 1.89501 0.00000 0.00011 -0.00005 0.00006 1.89506 A43 1.89498 0.00000 0.00012 -0.00007 0.00005 1.89502 A44 1.95639 0.00000 -0.00003 0.00002 -0.00001 1.95638 A45 1.95644 -0.00000 -0.00005 0.00002 -0.00004 1.95640 A46 1.87931 0.00000 -0.00022 0.00015 -0.00007 1.87924 A47 1.93834 0.00000 -0.00003 0.00004 0.00001 1.93835 A48 1.93842 0.00000 -0.00002 0.00002 -0.00000 1.93842 A49 1.91371 -0.00000 0.00002 -0.00002 0.00000 1.91371 A50 1.89249 -0.00000 0.00001 -0.00001 -0.00001 1.89249 A51 1.88978 -0.00000 0.00001 -0.00001 -0.00000 1.88978 A52 1.88974 -0.00000 0.00002 -0.00002 0.00000 1.88974 D1 1.52570 -0.00000 -0.00143 -0.00007 -0.00150 1.52421 D2 -1.59051 -0.00000 -0.00139 -0.00012 -0.00151 -1.59202 D3 -2.63744 -0.00001 -0.00136 -0.00017 -0.00153 -2.63897 D4 0.52953 -0.00001 -0.00132 -0.00022 -0.00154 0.52799 D5 -0.59583 -0.00000 -0.00151 -0.00003 -0.00153 -0.59737 D6 2.57114 -0.00000 -0.00146 -0.00008 -0.00155 2.56959 D7 -3.10335 0.00000 0.00003 0.00005 0.00008 -3.10327 D8 -1.00219 -0.00000 0.00032 -0.00020 0.00012 -1.00207 D9 1.02589 0.00000 0.00028 -0.00011 0.00017 1.02606 D10 1.04944 0.00000 0.00003 0.00008 0.00011 1.04956 D11 -3.13258 -0.00000 0.00032 -0.00017 0.00015 -3.13243 D12 -1.10450 0.00000 0.00028 -0.00008 0.00020 -1.10430 D13 -0.97356 0.00000 0.00008 0.00003 0.00012 -0.97344 D14 1.12760 -0.00000 0.00038 -0.00022 0.00016 1.12776 D15 -3.12751 0.00000 0.00034 -0.00013 0.00021 -3.12730 D16 -3.11348 -0.00000 0.00003 -0.00004 -0.00001 -3.11349 D17 0.03567 0.00000 0.00004 -0.00002 0.00002 0.03570 D18 0.00337 0.00000 -0.00001 0.00002 0.00000 0.00337 D19 -3.13066 0.00000 0.00000 0.00004 0.00004 -3.13062 D20 3.11342 0.00000 -0.00003 0.00003 0.00001 3.11343 D21 -0.03532 0.00000 -0.00002 0.00003 0.00001 -0.03532 D22 -0.00343 -0.00000 0.00001 -0.00002 -0.00000 -0.00343 D23 3.13101 -0.00000 0.00002 -0.00003 -0.00001 3.13100 D24 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D25 -3.13650 0.00000 -0.00001 0.00001 -0.00000 -3.13650 D26 3.13354 -0.00000 -0.00001 -0.00001 -0.00003 3.13351 D27 -0.00248 -0.00000 -0.00002 -0.00001 -0.00004 -0.00251 D28 -0.00240 -0.00000 0.00001 -0.00003 -0.00002 -0.00242 D29 -3.13800 -0.00000 0.00004 -0.00004 0.00000 -3.13800 D30 3.13359 -0.00000 0.00002 -0.00003 -0.00001 3.13359 D31 -0.00200 -0.00000 0.00005 -0.00004 0.00001 -0.00199 D32 0.00234 0.00000 -0.00001 0.00003 0.00002 0.00236 D33 -3.13412 -0.00000 -0.00002 0.00002 -0.00000 -3.13412 D34 3.13794 0.00000 -0.00004 0.00004 -0.00000 3.13794 D35 0.00148 -0.00000 -0.00005 0.00003 -0.00002 0.00146 D36 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D37 -3.13382 -0.00000 -0.00001 0.00000 -0.00000 -3.13382 D38 3.13708 0.00000 0.00001 0.00001 0.00002 3.13710 D39 0.00266 0.00000 0.00000 0.00002 0.00002 0.00267 D40 -2.10871 -0.00000 -0.00021 -0.00010 -0.00031 -2.10902 D41 1.02331 -0.00000 -0.00024 -0.00008 -0.00031 1.02300 D42 2.08091 0.00000 -0.00041 0.00008 -0.00033 2.08058 D43 -1.07025 -0.00000 -0.00043 0.00010 -0.00033 -1.07059 D44 0.03751 0.00000 -0.00041 0.00006 -0.00035 0.03717 D45 -3.11365 -0.00000 -0.00043 0.00008 -0.00035 -3.11400 D46 3.13784 -0.00000 0.00021 -0.00017 0.00004 3.13789 D47 -0.00755 -0.00000 -0.00001 -0.00006 -0.00007 -0.00762 D48 0.00585 0.00000 0.00023 -0.00019 0.00004 0.00589 D49 -3.13955 0.00000 0.00002 -0.00008 -0.00006 -3.13961 D50 -0.00060 -0.00001 -0.00084 0.00005 -0.00079 -0.00139 D51 3.14140 -0.00001 -0.00082 -0.00003 -0.00085 3.14055 D52 -3.13858 -0.00001 -0.00063 -0.00005 -0.00068 -3.13926 D53 0.00343 -0.00001 -0.00062 -0.00013 -0.00075 0.00268 D54 -3.14121 0.00000 -0.00006 0.00009 0.00003 -3.14117 D55 0.00079 -0.00000 -0.00005 0.00002 -0.00003 0.00076 D56 3.13986 0.00000 0.00025 0.00001 0.00026 3.14012 D57 -1.02102 0.00000 0.00033 -0.00004 0.00029 -1.02073 D58 1.01751 0.00000 0.00019 0.00008 0.00027 1.01778 D59 -1.05370 -0.00000 -0.00002 0.00002 -0.00000 -1.05370 D60 1.05386 0.00000 -0.00005 0.00004 -0.00001 1.05386 D61 -3.14151 -0.00000 -0.00003 0.00002 -0.00000 -3.14151 D62 -3.13736 0.00000 -0.00019 0.00011 -0.00008 -3.13744 D63 -1.02980 0.00000 -0.00022 0.00014 -0.00008 -1.02989 D64 1.05801 0.00000 -0.00020 0.00012 -0.00008 1.05793 D65 1.02996 -0.00000 0.00015 -0.00010 0.00005 1.03001 D66 3.13752 -0.00000 0.00012 -0.00008 0.00004 3.13756 D67 -1.05785 -0.00000 0.00014 -0.00010 0.00004 -1.05781 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006371 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-4.750074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113490 0.156386 0.073385 2 6 0 0.097903 0.057235 1.580353 3 6 0 1.247269 -0.305584 2.286192 4 6 0 1.227257 -0.429971 3.671288 5 6 0 0.052074 -0.191907 4.376918 6 6 0 -1.099173 0.173536 3.687101 7 6 0 -1.073575 0.296581 2.301630 8 1 0 -1.974950 0.589231 1.773119 9 1 0 -2.017878 0.367922 4.228222 10 1 0 0.035282 -0.285035 5.456230 11 1 0 2.131413 -0.707965 4.200287 12 1 0 2.170983 -0.486143 1.745989 13 6 0 -0.191733 -1.194918 -0.616365 14 6 0 -0.123322 -1.102389 -2.106218 15 6 0 -1.123804 -1.375918 -2.942518 16 6 0 -0.955968 -1.248555 -4.406551 17 8 0 0.051441 -0.899873 -4.978836 18 8 0 -2.100255 -1.578753 -5.048629 19 6 0 -2.065029 -1.495055 -6.491787 20 6 0 -3.426856 -1.902606 -7.010269 21 1 0 -3.669287 -2.924936 -6.714531 22 1 0 -4.205961 -1.239402 -6.630043 23 1 0 -3.435129 -1.850530 -8.101355 24 1 0 -1.807124 -0.472923 -6.774656 25 1 0 -1.273075 -2.150277 -6.858852 26 1 0 -2.094013 -1.704179 -2.587278 27 1 0 0.819070 -0.776663 -2.541403 28 1 0 0.544644 -1.930195 -0.270725 29 1 0 -1.173069 -1.557366 -0.299805 30 1 0 -0.621505 0.894787 -0.257584 31 1 0 1.090966 0.513840 -0.263580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 C 2.528910 1.396742 0.000000 4 C 3.811719 2.425865 1.390814 0.000000 5 C 4.318041 2.808014 2.410923 1.391274 0.000000 6 C 3.811796 2.425881 2.774507 2.403486 1.390958 7 C 2.528607 1.396383 2.397740 2.774468 2.410918 8 H 2.727276 2.148696 3.383287 3.859527 3.390983 9 H 4.674415 3.403566 3.858274 3.387877 2.149470 10 H 5.401481 3.891464 3.393888 2.151239 1.083453 11 H 4.674445 3.403637 2.146481 1.083797 2.149690 12 H 2.728319 2.149501 1.085205 2.144890 3.390891 13 C 1.547559 2.545064 3.359535 4.580682 5.098858 14 C 2.528095 3.870979 4.669762 5.971247 6.549106 15 C 3.602016 4.899272 5.840121 7.082707 7.507244 16 C 4.815333 6.217617 7.108886 8.407618 8.904043 17 O 5.161828 6.628814 7.386732 8.742311 9.382502 18 O 5.843492 7.172989 8.162504 9.403670 9.767129 19 C 7.111588 8.499843 9.457224 10.735998 11.149398 20 C 8.182399 9.490190 10.527208 11.744151 12.029026 21 H 8.359411 9.585937 10.585204 11.750160 12.014084 22 H 8.095790 9.360295 10.493282 11.674436 11.848261 23 H 9.134921 10.481286 11.498384 12.741702 13.062117 24 H 7.140059 8.585824 9.563278 10.877825 11.308987 25 H 7.436340 8.830225 9.663687 10.958785 11.481888 26 H 3.926054 5.027547 6.072144 7.198895 7.442626 27 H 2.864531 4.266655 4.869388 6.235731 6.985226 28 H 2.158269 2.752444 3.109802 4.272716 4.986467 29 H 2.175190 2.785193 3.756644 4.775162 5.023663 30 H 1.093157 2.144074 3.376981 4.539707 4.807621 31 H 1.093973 2.143537 2.682764 4.048770 4.807452 6 7 8 9 10 6 C 0.000000 7 C 1.391160 0.000000 8 H 2.145487 1.085101 0.000000 9 H 1.083798 2.146755 2.465431 0.000000 10 H 2.151067 3.394016 4.286103 2.479883 0.000000 11 H 3.387785 3.858232 4.943285 4.286599 2.479925 12 H 3.859664 3.383571 4.283214 4.943427 4.285738 13 C 4.606076 3.393657 3.474577 5.408077 6.144578 14 C 6.011889 4.721146 4.619455 6.773204 7.608143 15 C 6.808323 5.504622 5.179141 7.433698 8.548244 16 C 8.218884 6.884836 6.527183 8.848727 9.959187 17 O 8.807643 7.463400 7.205039 9.521518 10.453176 18 O 8.965805 7.654884 7.159058 9.479256 10.797513 19 C 10.359867 9.028683 8.524145 10.880786 12.191414 20 C 11.142809 9.853213 9.244739 11.551805 13.039039 21 H 11.153474 9.920033 9.341325 11.546165 12.993088 22 H 10.867013 9.588840 8.884506 11.192547 12.844335 23 H 12.186928 10.881595 10.275689 12.607482 14.081997 24 H 10.505592 9.138336 8.615149 11.036972 12.370300 25 H 10.800346 9.483740 9.083416 11.393826 12.524063 26 H 6.624451 5.380125 4.928181 7.123934 8.440728 27 H 6.586106 5.309324 5.318582 7.428740 8.050972 28 H 4.774118 3.767515 4.107695 5.664661 5.980302 29 H 4.347056 3.196009 3.089968 4.992340 6.017547 30 H 4.038429 2.666795 2.459458 4.727568 5.871202 31 H 4.529944 3.363441 3.681530 5.464658 5.871021 11 12 13 14 15 11 H 0.000000 12 H 2.464619 0.000000 13 C 5.369754 3.415480 0.000000 14 C 6.709053 4.525825 1.494290 0.000000 15 C 7.877960 5.799088 2.512470 1.332359 0.000000 16 C 9.159793 6.943547 3.866839 2.450755 1.479116 17 O 9.413788 7.063066 4.379194 2.885046 2.398835 18 O 10.208219 8.099636 4.840945 3.576727 2.330301 19 C 11.513040 9.317868 6.174132 4.812238 3.673882 20 C 12.569728 10.488766 7.200614 5.966859 4.704046 21 H 12.557720 10.565835 7.230074 6.093611 4.806977 22 H 12.559489 10.554180 7.230513 6.095220 4.807927 23 H 13.550728 11.413160 8.183796 6.889807 5.672837 24 H 11.662619 9.403558 6.407442 5.002572 3.995949 25 H 11.660847 9.416696 6.407078 5.000753 3.994945 26 H 8.057152 6.200887 2.786128 2.115938 1.084092 27 H 6.868576 4.504864 2.214144 1.087927 2.072380 28 H 4.899146 2.966041 1.096517 2.121432 3.198346 29 H 5.647292 4.063924 1.092977 2.138248 2.649393 30 H 5.479049 3.703952 2.163399 2.766648 3.552080 31 H 4.743568 2.490938 2.165555 2.735326 3.956400 16 17 18 19 20 16 C 0.000000 17 O 1.209943 0.000000 18 O 1.353029 2.257332 0.000000 19 C 2.374655 2.668841 1.446013 0.000000 20 C 3.648618 4.150993 2.390142 1.513107 0.000000 21 H 3.936893 4.577919 2.655051 2.160513 1.091509 22 H 3.937823 4.578999 2.655188 2.160570 1.091520 23 H 4.490010 4.775986 3.342886 2.143419 1.092359 24 H 2.633247 2.619450 2.070738 1.091460 2.173255 25 H 2.632002 2.617692 2.070694 1.091441 2.173255 26 H 2.193740 3.312013 2.464553 3.910213 4.623710 27 H 2.617675 2.558420 3.930902 4.943648 6.266291 28 H 4.452137 4.844700 5.472419 6.760278 7.822725 29 H 4.124059 4.881092 4.838540 6.256207 7.087248 30 H 4.681849 5.095476 5.590994 6.830841 7.829058 31 H 4.945724 5.031186 6.120420 7.265434 8.471584 21 22 23 24 25 21 H 0.000000 22 H 1.770926 0.000000 23 H 1.769875 1.769863 0.000000 24 H 3.079551 2.522463 2.511639 0.000000 25 H 2.522451 3.079588 2.511601 1.762332 0.000000 26 H 4.583226 4.584789 5.676712 4.374064 4.372561 27 H 6.494261 6.494770 7.082688 4.990950 4.990416 28 H 7.763335 7.967832 8.784287 7.067925 6.837832 29 H 7.017839 7.026481 8.128164 6.595585 6.586550 30 H 8.097618 7.616516 8.773710 6.763767 7.298883 31 H 8.723529 8.465408 9.354491 7.194911 7.495587 26 27 28 29 30 26 H 0.000000 27 H 3.057522 0.000000 28 H 3.518523 2.561625 0.000000 29 H 2.470268 3.098851 1.757949 0.000000 30 H 3.788189 3.175662 3.056239 2.513773 0.000000 31 H 4.523635 2.632072 2.504361 3.068723 1.754341 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600963 -0.453708 0.702356 2 6 0 -3.030152 -0.095640 0.370341 3 6 0 -3.917343 -1.061424 -0.110326 4 6 0 -5.224527 -0.727624 -0.448277 5 6 0 -5.668467 0.583646 -0.309961 6 6 0 -4.796642 1.554999 0.170828 7 6 0 -3.490177 1.215644 0.507450 8 1 0 -2.819713 1.978991 0.888530 9 1 0 -5.134870 2.577893 0.288767 10 1 0 -6.687376 0.845017 -0.569538 11 1 0 -5.898355 -1.493194 -0.814986 12 1 0 -3.583277 -2.088631 -0.214805 13 6 0 -0.660113 -0.348999 -0.521889 14 6 0 0.741480 -0.754712 -0.199652 15 6 0 1.817579 0.020198 -0.328909 16 6 0 3.166105 -0.475461 0.022636 17 8 0 3.430344 -1.578068 0.445006 18 8 0 4.097415 0.482462 -0.191216 19 6 0 5.463142 0.119519 0.115403 20 6 0 6.337693 1.315490 -0.191691 21 1 0 6.266556 1.593306 -1.244853 22 1 0 6.049827 2.177529 0.412823 23 1 0 7.380000 1.074773 0.029440 24 1 0 5.518379 -0.170408 1.166200 25 1 0 5.734175 -0.751803 -0.483414 26 1 0 1.750185 1.037376 -0.697775 27 1 0 0.892488 -1.763211 0.179441 28 1 0 -1.048797 -1.004910 -1.309960 29 1 0 -0.682520 0.669277 -0.918390 30 1 0 -1.227175 0.204300 1.491216 31 1 0 -1.557293 -1.473030 1.097138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3017101 0.1532678 0.1466963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2139818002 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000036 0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671587201 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000401 0.000011886 0.000005832 2 6 -0.000014409 -0.000001797 0.000023830 3 6 -0.000018444 -0.000002134 0.000017275 4 6 -0.000014430 0.000005408 -0.000020813 5 6 -0.000007203 0.000005396 -0.000022257 6 6 0.000024134 -0.000005101 -0.000008065 7 6 0.000028179 -0.000001456 0.000004360 8 1 -0.000000490 -0.000000401 -0.000000152 9 1 -0.000000570 0.000000332 0.000000037 10 1 0.000000022 -0.000000985 0.000000278 11 1 0.000000325 0.000000335 0.000000790 12 1 0.000001286 -0.000000127 0.000000480 13 6 0.000013582 0.000009435 -0.000010213 14 6 -0.000029986 -0.000031489 -0.000001651 15 6 0.000021674 0.000008209 0.000020362 16 6 -0.000018978 -0.000009390 -0.000039411 17 8 -0.000001286 0.000008964 0.000014817 18 8 0.000019025 -0.000002733 0.000027427 19 6 0.000016857 0.000007290 -0.000018832 20 6 -0.000000655 -0.000000367 -0.000000053 21 1 -0.000002105 -0.000000678 -0.000000286 22 1 -0.000002139 -0.000000116 -0.000000298 23 1 -0.000000280 -0.000000175 0.000001326 24 1 -0.000005536 -0.000003011 0.000004564 25 1 -0.000006515 -0.000002800 0.000004085 26 1 -0.000005875 0.000008694 -0.000004365 27 1 0.000008604 0.000005981 0.000004010 28 1 -0.000001654 0.000001938 -0.000008498 29 1 -0.000003514 -0.000005138 0.000005926 30 1 -0.000001492 -0.000006626 0.000000553 31 1 0.000001471 0.000000658 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039411 RMS 0.000011489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032343 RMS 0.000006963 Search for a local minimum. Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.59D-08 DEPred=-4.75D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.20D-03 DXMaxT set to 1.56D+00 ITU= 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00212 0.00306 0.00313 0.01445 Eigenvalues --- 0.01842 0.01897 0.01952 0.02048 0.02749 Eigenvalues --- 0.02793 0.02826 0.02832 0.02835 0.02848 Eigenvalues --- 0.02857 0.02858 0.02860 0.02863 0.04043 Eigenvalues --- 0.04156 0.05257 0.05370 0.05417 0.05484 Eigenvalues --- 0.05525 0.05646 0.06931 0.08937 0.09351 Eigenvalues --- 0.11359 0.12844 0.12889 0.13675 0.15136 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16066 0.16251 0.20357 Eigenvalues --- 0.21854 0.21999 0.22000 0.22012 0.22102 Eigenvalues --- 0.23462 0.23692 0.24870 0.24975 0.25540 Eigenvalues --- 0.26412 0.28707 0.29133 0.30797 0.31722 Eigenvalues --- 0.31778 0.31953 0.31999 0.32047 0.32088 Eigenvalues --- 0.32118 0.32150 0.32592 0.32755 0.33200 Eigenvalues --- 0.33252 0.33266 0.33297 0.33311 0.33361 Eigenvalues --- 0.34201 0.37325 0.45216 0.50352 0.50575 Eigenvalues --- 0.51385 0.56146 0.56637 0.56807 0.57038 Eigenvalues --- 0.69153 1.00054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.52302578D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.23796 -1.23796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00153957 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 -0.00000 -0.00003 0.00001 -0.00002 2.85405 R2 2.92446 0.00000 0.00001 0.00001 0.00003 2.92449 R3 2.06577 -0.00000 0.00001 -0.00001 -0.00001 2.06576 R4 2.06731 0.00000 0.00003 -0.00001 0.00002 2.06733 R5 2.63946 -0.00002 0.00004 -0.00003 0.00001 2.63947 R6 2.63878 -0.00003 0.00001 -0.00004 -0.00004 2.63874 R7 2.62826 -0.00003 -0.00000 -0.00004 -0.00004 2.62822 R8 2.05074 0.00000 0.00001 -0.00000 0.00001 2.05075 R9 2.62913 -0.00002 0.00002 -0.00002 0.00000 2.62913 R10 2.04808 0.00000 0.00001 -0.00001 0.00001 2.04809 R11 2.62853 -0.00003 -0.00000 -0.00004 -0.00004 2.62849 R12 2.04743 0.00000 0.00001 -0.00001 0.00001 2.04743 R13 2.62891 -0.00002 0.00003 -0.00003 -0.00000 2.62891 R14 2.04808 0.00000 0.00001 -0.00000 0.00001 2.04809 R15 2.05054 0.00000 0.00001 -0.00000 0.00000 2.05054 R16 2.82380 -0.00001 0.00000 -0.00001 -0.00001 2.82379 R17 2.07212 -0.00001 -0.00002 0.00000 -0.00002 2.07210 R18 2.06543 0.00001 0.00001 0.00000 0.00001 2.06544 R19 2.51779 -0.00002 0.00002 -0.00003 -0.00001 2.51779 R20 2.05588 0.00001 -0.00001 0.00002 0.00000 2.05589 R21 2.79512 0.00001 0.00004 0.00002 0.00005 2.79517 R22 2.04864 0.00000 -0.00001 0.00001 -0.00000 2.04863 R23 2.28646 -0.00001 -0.00007 0.00002 -0.00005 2.28641 R24 2.55686 -0.00002 0.00018 -0.00011 0.00006 2.55692 R25 2.73257 0.00001 -0.00017 0.00009 -0.00008 2.73249 R26 2.85936 0.00000 0.00001 0.00001 0.00002 2.85937 R27 2.06256 -0.00001 0.00003 -0.00003 0.00001 2.06257 R28 2.06252 -0.00000 0.00004 -0.00002 0.00001 2.06254 R29 2.06265 0.00000 0.00002 -0.00001 0.00001 2.06266 R30 2.06267 0.00000 0.00001 -0.00001 0.00001 2.06268 R31 2.06426 -0.00000 0.00000 -0.00000 0.00000 2.06426 A1 1.96639 -0.00000 -0.00001 0.00001 -0.00000 1.96639 A2 1.91718 0.00000 -0.00002 0.00001 -0.00001 1.91717 A3 1.91560 0.00000 0.00003 0.00001 0.00004 1.91563 A4 1.89892 -0.00000 -0.00002 0.00000 -0.00002 1.89890 A5 1.90102 -0.00000 0.00003 -0.00004 -0.00002 1.90100 A6 1.86167 0.00000 -0.00001 0.00002 0.00001 1.86168 A7 2.10923 -0.00000 -0.00002 -0.00000 -0.00002 2.10920 A8 2.10923 0.00000 0.00003 -0.00000 0.00003 2.10926 A9 2.06445 0.00000 -0.00001 0.00000 -0.00001 2.06445 A10 2.11141 -0.00000 0.00000 -0.00000 0.00000 2.11141 A11 2.08530 0.00000 0.00001 0.00000 0.00001 2.08531 A12 2.08646 -0.00000 -0.00001 -0.00000 -0.00001 2.08644 A13 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09665 A14 2.09097 0.00000 -0.00000 0.00000 0.00000 2.09097 A15 2.09556 -0.00000 0.00000 -0.00001 -0.00000 2.09556 A16 2.08580 -0.00000 0.00000 -0.00000 -0.00000 2.08580 A17 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A18 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A19 2.09660 0.00000 0.00000 -0.00000 0.00000 2.09660 A20 2.09567 0.00000 0.00001 -0.00000 0.00000 2.09567 A21 2.09090 -0.00000 -0.00001 0.00000 -0.00001 2.09090 A22 2.11145 0.00000 0.00000 0.00000 0.00000 2.11145 A23 2.08465 0.00000 -0.00001 0.00000 -0.00001 2.08464 A24 2.08707 -0.00000 0.00001 -0.00001 0.00001 2.08707 A25 1.96198 0.00000 -0.00002 0.00001 -0.00001 1.96197 A26 1.88870 0.00000 0.00000 0.00001 0.00001 1.88871 A27 1.91511 -0.00000 0.00003 -0.00002 0.00000 1.91512 A28 1.90187 -0.00001 0.00005 -0.00006 -0.00001 1.90186 A29 1.92881 0.00000 -0.00009 0.00008 -0.00001 1.92880 A30 1.86429 -0.00000 0.00004 -0.00003 0.00001 1.86431 A31 2.18797 0.00002 -0.00019 0.00016 -0.00003 2.18794 A32 2.04544 -0.00002 0.00016 -0.00014 0.00002 2.04546 A33 2.04974 -0.00000 0.00003 -0.00002 0.00001 2.04975 A34 2.11577 -0.00000 -0.00002 0.00000 -0.00002 2.11575 A35 2.12764 0.00001 0.00002 0.00002 0.00004 2.12768 A36 2.03977 -0.00000 0.00000 -0.00002 -0.00002 2.03974 A37 2.19870 -0.00001 0.00006 -0.00004 0.00002 2.19873 A38 1.93128 -0.00000 -0.00008 0.00004 -0.00004 1.93124 A39 2.15320 0.00002 0.00002 0.00000 0.00002 2.15322 A40 2.02515 0.00000 0.00001 -0.00001 -0.00000 2.02515 A41 1.88018 -0.00000 0.00002 -0.00001 0.00001 1.88019 A42 1.89506 -0.00000 0.00007 -0.00004 0.00003 1.89510 A43 1.89502 -0.00000 0.00006 -0.00003 0.00003 1.89505 A44 1.95638 -0.00000 -0.00001 -0.00001 -0.00002 1.95636 A45 1.95640 -0.00000 -0.00004 0.00000 -0.00004 1.95636 A46 1.87924 0.00000 -0.00009 0.00008 -0.00001 1.87924 A47 1.93835 0.00000 0.00001 0.00000 0.00001 1.93836 A48 1.93842 0.00000 -0.00000 0.00000 0.00000 1.93842 A49 1.91371 -0.00000 0.00000 0.00001 0.00001 1.91372 A50 1.89249 -0.00000 -0.00001 -0.00000 -0.00001 1.89247 A51 1.88978 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A52 1.88974 -0.00000 0.00000 -0.00001 -0.00000 1.88974 D1 1.52421 -0.00000 -0.00185 -0.00012 -0.00197 1.52223 D2 -1.59202 -0.00000 -0.00187 -0.00012 -0.00199 -1.59401 D3 -2.63897 -0.00000 -0.00189 -0.00011 -0.00200 -2.64097 D4 0.52799 -0.00001 -0.00191 -0.00011 -0.00202 0.52597 D5 -0.59737 -0.00000 -0.00190 -0.00008 -0.00198 -0.59934 D6 2.56959 -0.00000 -0.00192 -0.00008 -0.00199 2.56759 D7 -3.10327 0.00000 0.00010 -0.00009 0.00001 -3.10326 D8 -1.00207 -0.00000 0.00015 -0.00015 0.00000 -1.00207 D9 1.02606 -0.00000 0.00021 -0.00018 0.00003 1.02608 D10 1.04956 0.00000 0.00014 -0.00010 0.00004 1.04959 D11 -3.13243 -0.00000 0.00019 -0.00016 0.00003 -3.13240 D12 -1.10430 -0.00000 0.00025 -0.00020 0.00005 -1.10425 D13 -0.97344 0.00000 0.00015 -0.00010 0.00004 -0.97340 D14 1.12776 -0.00000 0.00020 -0.00016 0.00004 1.12780 D15 -3.12730 -0.00000 0.00026 -0.00020 0.00006 -3.12724 D16 -3.11349 -0.00000 -0.00001 0.00000 -0.00001 -3.11350 D17 0.03570 -0.00000 0.00003 -0.00001 0.00002 0.03572 D18 0.00337 0.00000 0.00000 0.00000 0.00001 0.00338 D19 -3.13062 0.00000 0.00005 -0.00001 0.00004 -3.13059 D20 3.11343 0.00000 0.00001 -0.00000 0.00001 3.11344 D21 -0.03532 0.00000 0.00001 0.00001 0.00002 -0.03530 D22 -0.00343 -0.00000 -0.00001 -0.00000 -0.00001 -0.00344 D23 3.13100 0.00000 -0.00001 0.00001 0.00001 3.13101 D24 -0.00048 0.00000 0.00001 -0.00001 0.00000 -0.00047 D25 -3.13650 0.00000 -0.00000 0.00000 0.00000 -3.13650 D26 3.13351 -0.00000 -0.00003 0.00000 -0.00003 3.13348 D27 -0.00251 -0.00000 -0.00004 0.00001 -0.00003 -0.00254 D28 -0.00242 -0.00000 -0.00002 0.00001 -0.00001 -0.00243 D29 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D30 3.13359 -0.00000 -0.00001 -0.00000 -0.00001 3.13358 D31 -0.00199 -0.00000 0.00002 -0.00003 -0.00001 -0.00200 D32 0.00236 0.00000 0.00002 -0.00001 0.00001 0.00237 D33 -3.13412 -0.00000 -0.00000 -0.00001 -0.00001 -3.13413 D34 3.13794 0.00000 -0.00001 0.00001 0.00001 3.13795 D35 0.00146 0.00000 -0.00003 0.00002 -0.00001 0.00145 D36 0.00060 0.00000 -0.00001 0.00001 0.00000 0.00060 D37 -3.13382 -0.00000 -0.00000 -0.00001 -0.00001 -3.13384 D38 3.13710 0.00000 0.00002 0.00000 0.00002 3.13712 D39 0.00267 -0.00000 0.00002 -0.00002 0.00001 0.00268 D40 -2.10902 0.00000 -0.00038 0.00037 -0.00001 -2.10903 D41 1.02300 -0.00000 -0.00039 0.00021 -0.00017 1.02282 D42 2.08058 0.00000 -0.00041 0.00039 -0.00001 2.08057 D43 -1.07059 -0.00000 -0.00041 0.00023 -0.00018 -1.07076 D44 0.03717 0.00000 -0.00043 0.00041 -0.00002 0.03715 D45 -3.11400 0.00000 -0.00043 0.00025 -0.00018 -3.11418 D46 3.13789 -0.00000 0.00005 -0.00009 -0.00004 3.13785 D47 -0.00762 -0.00000 -0.00008 -0.00003 -0.00011 -0.00773 D48 0.00589 0.00000 0.00006 0.00007 0.00013 0.00602 D49 -3.13961 0.00000 -0.00008 0.00014 0.00006 -3.13956 D50 -0.00139 -0.00001 -0.00097 -0.00000 -0.00098 -0.00237 D51 3.14055 -0.00001 -0.00105 0.00004 -0.00101 3.13954 D52 -3.13926 -0.00001 -0.00085 -0.00006 -0.00091 -3.14017 D53 0.00268 -0.00001 -0.00092 -0.00002 -0.00095 0.00174 D54 -3.14117 -0.00000 0.00004 -0.00001 0.00003 -3.14114 D55 0.00076 0.00000 -0.00004 0.00003 -0.00001 0.00075 D56 3.14012 0.00000 0.00032 0.00001 0.00034 3.14045 D57 -1.02073 -0.00000 0.00036 -0.00003 0.00034 -1.02039 D58 1.01778 0.00000 0.00033 0.00003 0.00036 1.01814 D59 -1.05370 -0.00000 -0.00000 0.00001 0.00001 -1.05368 D60 1.05386 0.00000 -0.00001 0.00001 0.00000 1.05386 D61 -3.14151 -0.00000 -0.00001 0.00001 0.00001 -3.14150 D62 -3.13744 0.00000 -0.00009 0.00007 -0.00002 -3.13746 D63 -1.02989 0.00000 -0.00010 0.00007 -0.00003 -1.02992 D64 1.05793 0.00000 -0.00010 0.00007 -0.00003 1.05790 D65 1.03001 -0.00000 0.00006 -0.00003 0.00003 1.03004 D66 3.13756 -0.00000 0.00005 -0.00003 0.00002 3.13758 D67 -1.05781 -0.00000 0.00005 -0.00003 0.00002 -1.05778 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007072 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-3.761539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113102 0.156883 0.073552 2 6 0 0.097701 0.057339 1.580489 3 6 0 1.246686 -0.307444 2.285942 4 6 0 1.226832 -0.432178 3.670988 5 6 0 0.052193 -0.192505 4.376980 6 6 0 -1.098644 0.174902 3.687562 7 6 0 -1.073205 0.298291 2.302120 8 1 0 -1.974259 0.592468 1.773908 9 1 0 -2.016922 0.370542 4.228964 10 1 0 0.035529 -0.285916 5.456272 11 1 0 2.130693 -0.711707 4.199686 12 1 0 2.170002 -0.489250 1.745469 13 6 0 -0.191604 -1.194391 -0.616518 14 6 0 -0.123358 -1.101448 -2.106348 15 6 0 -1.123811 -1.375205 -2.942601 16 6 0 -0.956176 -1.247348 -4.406642 17 8 0 0.050691 -0.897140 -4.978894 18 8 0 -2.100041 -1.579132 -5.048727 19 6 0 -2.065002 -1.495196 -6.491833 20 6 0 -3.426409 -1.904195 -7.010301 21 1 0 -3.667698 -2.926836 -6.714689 22 1 0 -4.206237 -1.241912 -6.629940 23 1 0 -3.434806 -1.851981 -8.101379 24 1 0 -1.808258 -0.472743 -6.774613 25 1 0 -1.272360 -2.149499 -6.859073 26 1 0 -2.093819 -1.704076 -2.587384 27 1 0 0.818799 -0.775048 -2.541543 28 1 0 0.545111 -1.929440 -0.271142 29 1 0 -1.172770 -1.557334 -0.299976 30 1 0 -0.622264 0.895027 -0.257147 31 1 0 1.090386 0.514851 -0.263453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510299 0.000000 3 C 2.528889 1.396746 0.000000 4 C 3.811684 2.425851 1.390793 0.000000 5 C 4.318017 2.807999 2.410905 1.391274 0.000000 6 C 3.811787 2.425865 2.774486 2.403468 1.390939 7 C 2.528603 1.396363 2.397722 2.774447 2.410902 8 H 2.727273 2.148672 3.383269 3.859507 3.390969 9 H 4.674409 3.403549 3.858255 3.387866 2.149457 10 H 5.401459 3.891451 3.393870 2.151240 1.083455 11 H 4.674409 3.403629 2.146465 1.083800 2.149690 12 H 2.728302 2.149515 1.085209 2.144867 3.390874 13 C 1.547574 2.545066 3.358516 4.579917 5.098846 14 C 2.528098 3.870971 4.669013 5.970641 6.549087 15 C 3.602004 4.899247 5.839267 7.081976 7.507199 16 C 4.815326 6.217604 7.108214 8.407029 8.904017 17 O 5.161596 6.628630 7.386203 8.741851 9.382371 18 O 5.843757 7.173187 8.161810 9.403033 9.767231 19 C 7.111806 8.500002 9.456605 10.735414 11.149467 20 C 8.182736 9.490450 10.526518 11.743485 12.029161 21 H 8.359664 9.586109 10.584127 11.749129 12.014127 22 H 8.096303 9.360719 10.492881 11.674032 11.848534 23 H 9.135245 10.481540 11.497757 12.741089 13.062254 24 H 7.140407 8.586116 9.563141 10.877683 11.309192 25 H 7.436410 8.830255 9.662818 10.957980 11.481861 26 H 3.926099 5.027575 6.071150 7.198033 7.442619 27 H 2.864477 4.266614 4.868917 6.235351 6.985199 28 H 2.158284 2.752454 3.108337 4.271642 4.986476 29 H 2.175209 2.785213 3.755392 4.774162 5.023665 30 H 1.093152 2.144056 3.377309 4.539921 4.807573 31 H 1.093982 2.143563 2.683284 4.049112 4.807475 6 7 8 9 10 6 C 0.000000 7 C 1.391159 0.000000 8 H 2.145492 1.085101 0.000000 9 H 1.083801 2.146753 2.465435 0.000000 10 H 2.151055 3.394005 4.286095 2.479875 0.000000 11 H 3.387767 3.858214 4.943268 4.286587 2.479923 12 H 3.859647 3.383560 4.283203 4.943412 4.285719 13 C 4.606820 3.394667 3.476328 5.409204 6.144566 14 C 6.012458 4.721871 4.620776 6.774106 7.608125 15 C 6.809004 5.505475 5.180778 7.434825 8.548199 16 C 8.219443 6.885505 6.528447 8.849658 9.959162 17 O 8.807821 7.463602 7.205532 9.521906 10.453063 18 O 8.966727 7.655982 7.161007 9.480701 10.797596 19 C 10.360655 9.029610 8.525787 10.882039 12.191465 20 C 11.143851 9.854425 9.246859 11.553448 13.039145 21 H 11.154714 9.921475 9.343956 11.548216 12.993099 22 H 10.868088 9.590089 8.886582 11.194146 12.844572 23 H 12.187906 10.882721 10.277638 12.609019 14.082106 24 H 10.506194 9.139030 8.616231 11.037815 12.370489 25 H 10.801136 9.484660 9.085120 11.395154 12.524026 26 H 6.625397 5.381299 4.930444 7.125486 8.440717 27 H 6.586406 5.309690 5.319247 7.429230 8.050951 28 H 4.775094 3.768741 4.109680 5.666117 5.980311 29 H 4.348172 3.197524 3.092738 4.994056 6.017548 30 H 4.038100 2.666325 2.458581 4.727087 5.871157 31 H 4.529673 3.363062 3.680885 5.464247 5.871048 11 12 13 14 15 11 H 0.000000 12 H 2.464593 0.000000 13 C 5.368600 3.413706 0.000000 14 C 6.708108 4.524465 1.494286 0.000000 15 C 7.876820 5.797596 2.512443 1.332355 0.000000 16 C 9.158852 6.942346 3.866836 2.450760 1.479143 17 O 9.413136 7.062217 4.379200 2.885057 2.398851 18 O 10.207090 8.098284 4.840934 3.576738 2.330317 19 C 11.512007 9.316670 6.174094 4.812224 3.673865 20 C 12.568502 10.487392 7.200573 5.966851 4.704038 21 H 12.555943 10.563845 7.229957 6.093537 4.807032 22 H 12.558607 10.553217 7.230545 6.095286 4.807867 23 H 13.549584 11.411894 8.183760 6.889803 5.672830 24 H 11.662233 9.403117 6.407533 5.002685 3.995900 25 H 11.659510 9.415116 6.407009 5.000701 3.995040 26 H 8.055782 6.199160 2.786129 2.115957 1.084091 27 H 6.867988 4.503987 2.214156 1.087930 2.072382 28 H 4.897474 2.963298 1.096509 2.121416 3.198308 29 H 5.645788 4.061869 1.092983 2.138242 2.649346 30 H 5.479392 3.704517 2.163396 2.766652 3.552066 31 H 4.744080 2.491899 2.165563 2.735299 3.956364 16 17 18 19 20 16 C 0.000000 17 O 1.209917 0.000000 18 O 1.353063 2.257352 0.000000 19 C 2.374646 2.668860 1.445970 0.000000 20 C 3.648635 4.151024 2.390124 1.513116 0.000000 21 H 3.937017 4.578107 2.655048 2.160530 1.091513 22 H 3.937763 4.578892 2.655186 2.160581 1.091524 23 H 4.490019 4.776015 3.342862 2.143431 1.092359 24 H 2.633124 2.619238 2.070728 1.091463 2.173251 25 H 2.632160 2.618003 2.070683 1.091448 2.173240 26 H 2.193748 3.312007 2.464520 3.910139 4.623639 27 H 2.617671 2.558432 3.930922 4.943654 6.266304 28 H 4.452132 4.844897 5.472190 6.760049 7.822396 29 H 4.124040 4.881085 4.838486 6.256120 7.087148 30 H 4.681835 5.095059 5.591469 6.831249 7.829685 31 H 4.945683 5.030911 6.120657 7.265637 8.471906 21 22 23 24 25 21 H 0.000000 22 H 1.770925 0.000000 23 H 1.769876 1.769866 0.000000 24 H 3.079558 2.522469 2.511626 0.000000 25 H 2.522448 3.079586 2.511576 1.762337 0.000000 26 H 4.583326 4.584557 5.676642 4.373855 4.372702 27 H 6.494150 6.494916 7.082706 4.991162 4.990303 28 H 7.762851 7.967579 8.783983 7.067917 6.837577 29 H 7.017744 7.026368 8.128070 6.595536 6.586526 30 H 8.098219 7.617339 8.774305 6.764224 7.299122 31 H 8.723704 8.465966 9.354803 7.195323 7.495567 26 27 28 29 30 26 H 0.000000 27 H 3.057538 0.000000 28 H 3.518483 2.561689 0.000000 29 H 2.470243 3.098861 1.757956 0.000000 30 H 3.788247 3.175575 3.056236 2.513756 0.000000 31 H 4.523655 2.631975 2.504386 3.068740 1.754349 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601058 -0.453353 0.702710 2 6 0 -3.030219 -0.095530 0.370346 3 6 0 -3.916640 -1.061118 -0.112143 4 6 0 -5.223778 -0.727535 -0.450398 5 6 0 -5.668470 0.583321 -0.310574 6 6 0 -4.797435 1.554453 0.172035 7 6 0 -3.490995 1.215310 0.508962 8 1 0 -2.821134 1.978480 0.891459 9 1 0 -5.136247 2.577019 0.291150 10 1 0 -6.687361 0.844520 -0.570403 11 1 0 -5.897005 -1.492954 -0.818531 12 1 0 -3.582006 -2.088025 -0.217792 13 6 0 -0.660067 -0.349225 -0.521495 14 6 0 0.741501 -0.754716 -0.198885 15 6 0 1.817558 0.020196 -0.328429 16 6 0 3.166086 -0.475210 0.023577 17 8 0 3.430227 -1.577227 0.447474 18 8 0 4.097517 0.482279 -0.191899 19 6 0 5.463220 0.119581 0.114913 20 6 0 6.337842 1.315126 -0.193677 21 1 0 6.266568 1.591764 -1.247144 22 1 0 6.050150 2.177883 0.409902 23 1 0 7.380163 1.074567 0.027562 24 1 0 5.518632 -0.169160 1.166032 25 1 0 5.734126 -0.752436 -0.482963 26 1 0 1.750195 1.037148 -0.697920 27 1 0 0.892508 -1.762958 0.180899 28 1 0 -1.048618 -1.005550 -1.309274 29 1 0 -0.682458 0.668857 -0.918510 30 1 0 -1.227396 0.205102 1.491251 31 1 0 -1.557344 -1.472473 1.098034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3017725 0.1532603 0.1466996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2141756197 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000084 0.000006 -0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671587252 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001598 0.000005428 -0.000003572 2 6 -0.000010175 -0.000001332 0.000020766 3 6 -0.000010301 0.000000037 0.000009204 4 6 -0.000006581 0.000002149 -0.000013443 5 6 -0.000006160 0.000004326 -0.000011647 6 6 0.000013703 -0.000003637 -0.000002501 7 6 0.000018763 -0.000000630 -0.000001933 8 1 0.000000330 -0.000001115 0.000000881 9 1 0.000001000 0.000000350 -0.000000645 10 1 0.000000094 -0.000000717 -0.000001393 11 1 -0.000001104 0.000000918 -0.000000026 12 1 -0.000000519 -0.000000556 0.000000880 13 6 0.000013715 0.000012255 -0.000008522 14 6 -0.000037206 -0.000015183 0.000001661 15 6 0.000025465 0.000009387 -0.000002725 16 6 -0.000059871 -0.000028171 -0.000015390 17 8 0.000020974 0.000013427 -0.000000448 18 8 0.000034799 0.000007177 0.000048626 19 6 0.000013789 0.000007478 -0.000041420 20 6 -0.000002705 -0.000000978 0.000001725 21 1 -0.000000660 0.000001270 -0.000000629 22 1 0.000000226 -0.000000971 -0.000000991 23 1 0.000000152 -0.000000128 0.000001637 24 1 -0.000005296 -0.000004699 0.000006065 25 1 -0.000006852 -0.000000574 0.000006627 26 1 -0.000003596 0.000003857 -0.000001717 27 1 0.000008803 0.000001145 0.000005173 28 1 0.000000145 -0.000001399 -0.000004902 29 1 0.000000450 -0.000003791 0.000006720 30 1 0.000000723 -0.000004382 0.000001267 31 1 -0.000000509 -0.000000942 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059871 RMS 0.000013036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040970 RMS 0.000006724 Search for a local minimum. Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.13D-08 DEPred=-3.76D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.30D-03 DXMaxT set to 1.56D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00144 0.00200 0.00302 0.00313 0.01443 Eigenvalues --- 0.01873 0.01896 0.01939 0.02053 0.02740 Eigenvalues --- 0.02799 0.02828 0.02832 0.02836 0.02848 Eigenvalues --- 0.02858 0.02858 0.02860 0.02862 0.04043 Eigenvalues --- 0.04113 0.05258 0.05334 0.05413 0.05485 Eigenvalues --- 0.05489 0.05646 0.06962 0.08943 0.09321 Eigenvalues --- 0.11353 0.12850 0.12892 0.13676 0.15081 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16058 0.16115 0.20295 Eigenvalues --- 0.21884 0.21977 0.22000 0.22000 0.22090 Eigenvalues --- 0.22999 0.23468 0.24793 0.24964 0.25535 Eigenvalues --- 0.26486 0.28747 0.29110 0.30788 0.31702 Eigenvalues --- 0.31778 0.31913 0.32023 0.32043 0.32075 Eigenvalues --- 0.32118 0.32171 0.32398 0.32785 0.33172 Eigenvalues --- 0.33214 0.33252 0.33266 0.33298 0.33312 Eigenvalues --- 0.34293 0.37270 0.46200 0.50355 0.50594 Eigenvalues --- 0.54300 0.56229 0.56637 0.56903 0.57103 Eigenvalues --- 0.59442 1.02523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.48801564D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.62492 -0.62492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088646 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85405 0.00000 -0.00001 0.00000 -0.00001 2.85404 R2 2.92449 -0.00000 0.00002 -0.00000 0.00002 2.92451 R3 2.06576 -0.00000 -0.00001 -0.00001 -0.00001 2.06575 R4 2.06733 -0.00000 0.00001 -0.00000 0.00001 2.06734 R5 2.63947 -0.00001 0.00000 -0.00002 -0.00001 2.63946 R6 2.63874 -0.00002 -0.00002 -0.00003 -0.00005 2.63869 R7 2.62822 -0.00002 -0.00003 -0.00002 -0.00004 2.62817 R8 2.05075 -0.00000 0.00001 -0.00000 0.00000 2.05075 R9 2.62913 -0.00001 0.00000 -0.00001 -0.00001 2.62912 R10 2.04809 -0.00000 0.00000 -0.00000 0.00000 2.04809 R11 2.62849 -0.00002 -0.00002 -0.00002 -0.00004 2.62845 R12 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04744 R13 2.62891 -0.00001 -0.00000 -0.00001 -0.00001 2.62890 R14 2.04809 -0.00000 0.00000 -0.00000 0.00000 2.04809 R15 2.05054 -0.00000 0.00000 -0.00000 0.00000 2.05054 R16 2.82379 -0.00001 -0.00000 -0.00002 -0.00003 2.82377 R17 2.07210 -0.00000 -0.00001 0.00000 -0.00001 2.07209 R18 2.06544 0.00000 0.00001 0.00001 0.00001 2.06545 R19 2.51779 -0.00001 -0.00001 -0.00002 -0.00003 2.51776 R20 2.05589 0.00001 0.00000 0.00001 0.00002 2.05591 R21 2.79517 -0.00001 0.00003 -0.00000 0.00003 2.79521 R22 2.04863 0.00000 -0.00000 0.00001 0.00000 2.04864 R23 2.28641 0.00002 -0.00003 0.00003 -0.00000 2.28641 R24 2.55692 -0.00004 0.00004 -0.00008 -0.00004 2.55688 R25 2.73249 0.00003 -0.00005 0.00008 0.00002 2.73251 R26 2.85937 0.00000 0.00001 -0.00000 0.00001 2.85938 R27 2.06257 -0.00001 0.00000 -0.00002 -0.00001 2.06255 R28 2.06254 -0.00001 0.00001 -0.00002 -0.00001 2.06253 R29 2.06266 -0.00000 0.00000 -0.00000 0.00000 2.06266 R30 2.06268 -0.00000 0.00001 -0.00000 0.00000 2.06268 R31 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 A1 1.96639 -0.00000 -0.00000 -0.00000 -0.00001 1.96638 A2 1.91717 -0.00000 -0.00001 -0.00000 -0.00001 1.91716 A3 1.91563 0.00000 0.00002 -0.00000 0.00002 1.91566 A4 1.89890 0.00000 -0.00001 0.00000 -0.00001 1.89889 A5 1.90100 -0.00000 -0.00001 -0.00000 -0.00001 1.90099 A6 1.86168 0.00000 0.00000 0.00001 0.00002 1.86170 A7 2.10920 -0.00000 -0.00001 -0.00000 -0.00002 2.10919 A8 2.10926 -0.00000 0.00002 -0.00000 0.00001 2.10928 A9 2.06445 0.00000 -0.00000 0.00001 0.00000 2.06445 A10 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A11 2.08531 0.00000 0.00001 0.00000 0.00001 2.08531 A12 2.08644 -0.00000 -0.00001 -0.00000 -0.00001 2.08644 A13 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09665 A14 2.09097 0.00000 0.00000 0.00000 0.00000 2.09097 A15 2.09556 -0.00000 -0.00000 -0.00000 -0.00000 2.09555 A16 2.08580 -0.00000 -0.00000 -0.00000 -0.00000 2.08580 A17 2.09859 0.00000 -0.00000 -0.00000 -0.00000 2.09858 A18 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A19 2.09660 -0.00000 0.00000 -0.00000 0.00000 2.09660 A20 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A21 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A22 2.11145 -0.00000 0.00000 -0.00000 0.00000 2.11145 A23 2.08464 0.00000 -0.00001 0.00001 -0.00000 2.08464 A24 2.08707 -0.00000 0.00001 -0.00000 0.00000 2.08708 A25 1.96197 -0.00000 -0.00000 -0.00001 -0.00001 1.96196 A26 1.88871 0.00000 0.00001 0.00001 0.00002 1.88873 A27 1.91512 -0.00000 0.00000 0.00000 0.00000 1.91512 A28 1.90186 -0.00000 -0.00001 -0.00004 -0.00005 1.90181 A29 1.92880 0.00001 -0.00001 0.00006 0.00005 1.92885 A30 1.86431 -0.00000 0.00001 -0.00002 -0.00001 1.86430 A31 2.18794 0.00003 -0.00002 0.00011 0.00009 2.18803 A32 2.04546 -0.00002 0.00001 -0.00010 -0.00008 2.04538 A33 2.04975 -0.00000 0.00000 -0.00001 -0.00001 2.04974 A34 2.11575 -0.00000 -0.00001 -0.00000 -0.00001 2.11574 A35 2.12768 0.00000 0.00003 0.00001 0.00004 2.12772 A36 2.03974 -0.00000 -0.00001 -0.00001 -0.00002 2.03972 A37 2.19873 -0.00001 0.00001 -0.00005 -0.00003 2.19869 A38 1.93124 0.00000 -0.00003 0.00002 -0.00001 1.93124 A39 2.15322 0.00001 0.00001 0.00003 0.00004 2.15326 A40 2.02515 0.00000 -0.00000 0.00001 0.00001 2.02516 A41 1.88019 -0.00000 0.00001 -0.00002 -0.00002 1.88017 A42 1.89510 -0.00000 0.00002 -0.00003 -0.00001 1.89509 A43 1.89505 -0.00000 0.00002 -0.00003 -0.00002 1.89503 A44 1.95636 -0.00000 -0.00001 0.00001 -0.00000 1.95636 A45 1.95636 -0.00000 -0.00003 0.00002 -0.00001 1.95635 A46 1.87924 0.00000 -0.00000 0.00006 0.00005 1.87929 A47 1.93836 0.00000 0.00001 0.00001 0.00001 1.93837 A48 1.93842 0.00000 0.00000 0.00001 0.00001 1.93843 A49 1.91372 -0.00000 0.00000 -0.00001 -0.00001 1.91371 A50 1.89247 -0.00000 -0.00001 0.00000 -0.00001 1.89247 A51 1.88977 -0.00000 -0.00000 -0.00000 -0.00000 1.88977 A52 1.88974 -0.00000 -0.00000 -0.00000 -0.00000 1.88974 D1 1.52223 -0.00000 -0.00123 -0.00002 -0.00125 1.52098 D2 -1.59401 -0.00000 -0.00124 -0.00003 -0.00128 -1.59529 D3 -2.64097 -0.00000 -0.00125 -0.00003 -0.00128 -2.64224 D4 0.52597 -0.00000 -0.00126 -0.00004 -0.00130 0.52467 D5 -0.59934 -0.00000 -0.00124 -0.00001 -0.00125 -0.60059 D6 2.56759 -0.00000 -0.00125 -0.00003 -0.00127 2.56632 D7 -3.10326 0.00000 0.00001 -0.00004 -0.00004 -3.10330 D8 -1.00207 -0.00000 0.00000 -0.00009 -0.00009 -1.00216 D9 1.02608 -0.00000 0.00002 -0.00011 -0.00010 1.02599 D10 1.04959 0.00000 0.00002 -0.00004 -0.00001 1.04958 D11 -3.13240 -0.00000 0.00002 -0.00009 -0.00007 -3.13247 D12 -1.10425 -0.00000 0.00003 -0.00011 -0.00007 -1.10432 D13 -0.97340 0.00000 0.00003 -0.00005 -0.00002 -0.97342 D14 1.12780 -0.00000 0.00002 -0.00010 -0.00008 1.12772 D15 -3.12724 -0.00000 0.00004 -0.00012 -0.00008 -3.12732 D16 -3.11350 -0.00000 -0.00001 -0.00001 -0.00002 -3.11352 D17 0.03572 -0.00000 0.00001 -0.00002 -0.00001 0.03571 D18 0.00338 -0.00000 0.00000 0.00000 0.00001 0.00338 D19 -3.13059 -0.00000 0.00002 -0.00001 0.00002 -3.13057 D20 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D21 -0.03530 0.00000 0.00001 0.00002 0.00004 -0.03526 D22 -0.00344 -0.00000 -0.00001 -0.00000 -0.00001 -0.00345 D23 3.13101 0.00000 0.00000 0.00001 0.00001 3.13102 D24 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D25 -3.13650 0.00000 0.00000 0.00000 0.00001 -3.13649 D26 3.13348 0.00000 -0.00002 0.00001 -0.00001 3.13347 D27 -0.00254 0.00000 -0.00002 0.00001 -0.00001 -0.00255 D28 -0.00243 0.00000 -0.00001 0.00000 -0.00000 -0.00244 D29 -3.13801 -0.00000 -0.00001 -0.00001 -0.00002 -3.13803 D30 3.13358 -0.00000 -0.00001 -0.00000 -0.00001 3.13357 D31 -0.00200 -0.00000 -0.00001 -0.00002 -0.00002 -0.00202 D32 0.00237 -0.00000 0.00001 -0.00000 0.00000 0.00237 D33 -3.13413 -0.00000 -0.00001 0.00000 -0.00001 -3.13414 D34 3.13795 0.00000 0.00001 0.00001 0.00002 3.13796 D35 0.00145 0.00000 -0.00001 0.00001 0.00001 0.00145 D36 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D37 -3.13384 -0.00000 -0.00001 -0.00001 -0.00002 -3.13385 D38 3.13712 0.00000 0.00001 -0.00000 0.00001 3.13713 D39 0.00268 -0.00000 0.00000 -0.00001 -0.00001 0.00267 D40 -2.10903 0.00000 -0.00000 0.00013 0.00013 -2.10890 D41 1.02282 0.00000 -0.00011 0.00019 0.00008 1.02291 D42 2.08057 -0.00000 -0.00001 0.00015 0.00015 2.08072 D43 -1.07076 0.00000 -0.00011 0.00021 0.00010 -1.07066 D44 0.03715 0.00000 -0.00001 0.00017 0.00016 0.03731 D45 -3.11418 0.00000 -0.00011 0.00023 0.00011 -3.11407 D46 3.13785 0.00000 -0.00002 0.00002 0.00000 3.13785 D47 -0.00773 0.00000 -0.00007 0.00005 -0.00002 -0.00775 D48 0.00602 0.00000 0.00008 -0.00003 0.00005 0.00607 D49 -3.13956 0.00000 0.00004 -0.00001 0.00003 -3.13953 D50 -0.00237 -0.00000 -0.00061 0.00002 -0.00059 -0.00296 D51 3.13954 -0.00000 -0.00063 0.00006 -0.00057 3.13897 D52 -3.14017 -0.00001 -0.00057 -0.00000 -0.00057 -3.14074 D53 0.00174 -0.00000 -0.00059 0.00004 -0.00055 0.00118 D54 -3.14114 -0.00000 0.00002 -0.00002 -0.00000 -3.14115 D55 0.00075 0.00000 -0.00000 0.00002 0.00001 0.00077 D56 3.14045 0.00000 0.00021 -0.00001 0.00020 3.14066 D57 -1.02039 -0.00000 0.00021 -0.00002 0.00019 -1.02021 D58 1.01814 0.00000 0.00023 0.00001 0.00023 1.01838 D59 -1.05368 0.00000 0.00001 0.00001 0.00002 -1.05366 D60 1.05386 0.00000 0.00000 0.00002 0.00003 1.05389 D61 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14148 D62 -3.13746 0.00000 -0.00001 0.00006 0.00004 -3.13742 D63 -1.02992 0.00000 -0.00002 0.00007 0.00005 -1.02987 D64 1.05790 0.00000 -0.00002 0.00006 0.00004 1.05795 D65 1.03004 -0.00000 0.00002 -0.00003 -0.00002 1.03002 D66 3.13758 -0.00000 0.00001 -0.00002 -0.00001 3.13757 D67 -1.05778 -0.00000 0.00001 -0.00003 -0.00002 -1.05780 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003947 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-1.744016D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112756 0.157131 0.073644 2 6 0 0.097529 0.057392 1.580565 3 6 0 1.246321 -0.308505 2.285745 4 6 0 1.226623 -0.433398 3.670756 5 6 0 0.052339 -0.192769 4.377003 6 6 0 -1.098283 0.175753 3.687864 7 6 0 -1.072999 0.299298 2.302439 8 1 0 -1.973894 0.594334 1.774436 9 1 0 -2.016286 0.372137 4.229463 10 1 0 0.035799 -0.286320 5.456286 11 1 0 2.130336 -0.713796 4.199249 12 1 0 2.169379 -0.491057 1.745077 13 6 0 -0.191520 -1.194180 -0.616562 14 6 0 -0.123490 -1.101008 -2.106374 15 6 0 -1.123900 -1.374874 -2.942622 16 6 0 -0.956340 -1.246719 -4.406662 17 8 0 0.050263 -0.895602 -4.978818 18 8 0 -2.099905 -1.579363 -5.048788 19 6 0 -2.064927 -1.495240 -6.491898 20 6 0 -3.426096 -1.905027 -7.010384 21 1 0 -3.666766 -2.927842 -6.714866 22 1 0 -4.206328 -1.243255 -6.629959 23 1 0 -3.434534 -1.852719 -8.101456 24 1 0 -1.808834 -0.472596 -6.774550 25 1 0 -1.271903 -2.149038 -6.859200 26 1 0 -2.093819 -1.704071 -2.587457 27 1 0 0.818556 -0.774251 -2.541563 28 1 0 0.545544 -1.928985 -0.271426 29 1 0 -1.172487 -1.557573 -0.299898 30 1 0 -0.622924 0.895027 -0.256887 31 1 0 1.089876 0.515494 -0.263430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.528869 1.396740 0.000000 4 C 3.811645 2.425825 1.390770 0.000000 5 C 4.317983 2.807968 2.410881 1.391270 0.000000 6 C 3.811765 2.425837 2.774457 2.403445 1.390917 7 C 2.528588 1.396337 2.397697 2.774419 2.410877 8 H 2.727261 2.148647 3.383244 3.859479 3.390945 9 H 4.674386 3.403519 3.858227 3.387846 2.149441 10 H 5.401426 3.891421 3.393844 2.151234 1.083456 11 H 4.674373 3.403607 2.146448 1.083801 2.149684 12 H 2.728284 2.149517 1.085211 2.144843 3.390850 13 C 1.547582 2.545064 3.357856 4.579413 5.098822 14 C 2.528083 3.870951 4.668529 5.970238 6.549045 15 C 3.601974 4.899234 5.838743 7.081533 7.507184 16 C 4.815277 6.217574 7.107761 8.406634 8.903988 17 O 5.161349 6.628419 7.385737 8.741429 9.382183 18 O 5.843850 7.173284 8.161353 9.402631 9.767309 19 C 7.111889 8.500090 9.456200 10.735052 11.149540 20 C 8.182873 9.490596 10.526081 11.743093 12.029294 21 H 8.359767 9.586225 10.583494 11.748560 12.014238 22 H 8.096533 9.360960 10.492613 11.673798 11.848754 23 H 9.135371 10.481675 11.497345 12.740715 13.062375 24 H 7.140506 8.586213 9.562941 10.877498 11.309261 25 H 7.436397 8.830249 9.662247 10.957464 11.481848 26 H 3.926131 5.027640 6.070605 7.197581 7.442696 27 H 2.864425 4.266550 4.868553 6.235030 6.985110 28 H 2.158299 2.752505 3.107438 4.271001 4.986541 29 H 2.175223 2.785174 3.754511 4.773425 5.023573 30 H 1.093146 2.144042 3.377506 4.540035 4.807516 31 H 1.093987 2.143578 2.683606 4.049310 4.807466 6 7 8 9 10 6 C 0.000000 7 C 1.391152 0.000000 8 H 2.145487 1.085102 0.000000 9 H 1.083802 2.146746 2.465427 0.000000 10 H 2.151039 3.393985 4.286075 2.479861 0.000000 11 H 3.387742 3.858187 4.943241 4.286565 2.479912 12 H 3.859620 3.383538 4.283182 4.943386 4.285691 13 C 4.607279 3.395298 3.477429 5.409906 6.144540 14 C 6.012781 4.722294 4.621566 6.774635 7.608082 15 C 6.809438 5.506006 5.181786 7.435537 8.548187 16 C 8.219788 6.885914 6.529231 8.850245 9.959138 17 O 8.807857 7.463659 7.205801 9.522092 10.452886 18 O 8.967316 7.656660 7.162208 9.481629 10.797674 19 C 10.361185 9.030207 8.526833 10.882879 12.191539 20 C 11.144544 9.855191 9.248176 11.554532 13.039278 21 H 11.155545 9.922391 9.345576 11.549558 12.993212 22 H 10.868808 9.590878 8.887876 11.195214 12.844792 23 H 12.188553 10.883430 10.278851 12.610035 14.082229 24 H 10.506538 9.139420 8.616887 11.038339 12.370558 25 H 10.801636 9.485227 9.086173 11.396003 12.524016 26 H 6.626046 5.382067 4.931851 7.126504 8.440799 27 H 6.586542 5.309881 5.319647 7.429491 8.050861 28 H 4.775779 3.769577 4.110993 5.667111 5.980374 29 H 4.348812 3.198441 3.094482 4.995087 6.017448 30 H 4.037868 2.666010 2.458009 4.726755 5.871102 31 H 4.529480 3.362805 3.680462 5.463962 5.871041 11 12 13 14 15 11 H 0.000000 12 H 2.464568 0.000000 13 C 5.367851 3.412560 0.000000 14 C 6.707500 4.523601 1.494272 0.000000 15 C 7.876128 5.796667 2.512476 1.332341 0.000000 16 C 9.158235 6.941544 3.866854 2.450753 1.479159 17 O 9.412580 7.061521 4.379142 2.885015 2.398845 18 O 10.206387 8.097395 4.840963 3.576707 2.330308 19 C 11.511364 9.315873 6.174128 4.812214 3.673878 20 C 12.567770 10.486503 7.200607 5.966821 4.704025 21 H 12.554931 10.562630 7.229953 6.093465 4.807047 22 H 12.558080 10.552567 7.230631 6.095294 4.807820 23 H 13.548884 11.411055 8.183791 6.889781 5.672824 24 H 11.661882 9.402689 6.407589 5.002714 3.995862 25 H 11.658663 9.414080 6.406988 5.000656 3.995099 26 H 8.055030 6.198154 2.786244 2.115968 1.084092 27 H 6.867530 4.503355 2.214096 1.087938 2.072374 28 H 4.896446 2.961547 1.096504 2.121365 3.198339 29 H 5.644725 4.060474 1.092990 2.138272 2.649478 30 H 5.479590 3.704868 2.163392 2.766621 3.551985 31 H 4.744387 2.492503 2.165564 2.735285 3.956307 16 17 18 19 20 16 C 0.000000 17 O 1.209916 0.000000 18 O 1.353041 2.257354 0.000000 19 C 2.374644 2.668896 1.445983 0.000000 20 C 3.648621 4.151057 2.390125 1.513121 0.000000 21 H 3.937054 4.578228 2.655046 2.160545 1.091514 22 H 3.937700 4.578832 2.655200 2.160592 1.091525 23 H 4.490009 4.776060 3.342864 2.143430 1.092358 24 H 2.633041 2.619128 2.070727 1.091456 2.173250 25 H 2.632243 2.618217 2.070678 1.091444 2.173234 26 H 2.193749 3.311996 2.464496 3.910128 4.623595 27 H 2.617647 2.558361 3.930877 4.943627 6.266266 28 H 4.452114 4.844865 5.472095 6.759952 7.822279 29 H 4.124180 4.881150 4.838650 6.256293 7.087320 30 H 4.681759 5.094720 5.591636 6.831406 7.829929 31 H 4.945581 5.030594 6.120685 7.265649 8.471973 21 22 23 24 25 21 H 0.000000 22 H 1.770923 0.000000 23 H 1.769874 1.769863 0.000000 24 H 3.079563 2.522459 2.511637 0.000000 25 H 2.522447 3.079585 2.511569 1.762361 0.000000 26 H 4.583370 4.584416 5.676601 4.373728 4.372794 27 H 6.494038 6.494952 7.082674 4.991228 4.990195 28 H 7.762679 7.967525 8.783860 7.067870 6.837419 29 H 7.017897 7.026568 8.128239 6.595698 6.586665 30 H 8.098444 7.617682 8.774538 6.764370 7.299180 31 H 8.723717 8.466149 9.354858 7.195383 7.495459 26 27 28 29 30 26 H 0.000000 27 H 3.057548 0.000000 28 H 3.518639 2.561536 0.000000 29 H 2.470474 3.098856 1.757950 0.000000 30 H 3.788192 3.175547 3.056235 2.513786 0.000000 31 H 4.523659 2.631909 2.504364 3.068750 1.754359 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601072 -0.452998 0.702905 2 6 0 -3.030239 -0.095400 0.370345 3 6 0 -3.916174 -1.060941 -0.113116 4 6 0 -5.223301 -0.727568 -0.451527 5 6 0 -5.668485 0.583029 -0.310892 6 6 0 -4.797947 1.554093 0.172689 7 6 0 -3.491501 1.215155 0.509773 8 1 0 -2.822016 1.978278 0.893018 9 1 0 -5.137142 2.576459 0.292436 10 1 0 -6.687382 0.844067 -0.570862 11 1 0 -5.896156 -1.492950 -0.820420 12 1 0 -3.581164 -2.087662 -0.219399 13 6 0 -0.660064 -0.349395 -0.521342 14 6 0 0.741512 -0.754619 -0.198498 15 6 0 1.817556 0.020257 -0.328224 16 6 0 3.166068 -0.475022 0.024092 17 8 0 3.430063 -1.576702 0.448950 18 8 0 4.097583 0.482144 -0.192315 19 6 0 5.463286 0.119553 0.114688 20 6 0 6.337967 1.314833 -0.194781 21 1 0 6.266648 1.590766 -1.248431 22 1 0 6.050381 2.178025 0.408230 23 1 0 7.380284 1.074352 0.026553 24 1 0 5.518716 -0.168443 1.166003 25 1 0 5.734090 -0.752877 -0.482624 26 1 0 1.750251 1.037073 -0.698104 27 1 0 0.892506 -1.762713 0.181709 28 1 0 -1.048504 -1.006173 -1.308791 29 1 0 -0.682573 0.668481 -0.918896 30 1 0 -1.227460 0.205858 1.491124 31 1 0 -1.557293 -1.471935 1.098704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3019174 0.1532562 0.1467020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2167487033 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000070 0.000004 -0.000009 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671587275 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001622 -0.000001709 -0.000007033 2 6 -0.000004649 0.000000440 0.000007720 3 6 0.000000709 -0.000000393 0.000000862 4 6 0.000002648 -0.000001040 -0.000003371 5 6 -0.000004030 0.000001868 0.000001034 6 6 0.000001025 -0.000001050 0.000003969 7 6 0.000004368 0.000001370 -0.000005881 8 1 0.000000853 -0.000001021 0.000000969 9 1 0.000001348 0.000000263 -0.000000708 10 1 0.000000163 -0.000000106 -0.000001513 11 1 -0.000001379 0.000000774 -0.000000366 12 1 -0.000001236 -0.000000470 0.000000640 13 6 0.000006239 0.000008346 -0.000003010 14 6 -0.000018307 -0.000001737 0.000002708 15 6 0.000012982 0.000005384 -0.000014696 16 6 -0.000051831 -0.000022917 0.000006765 17 8 0.000021838 0.000009574 -0.000009085 18 8 0.000026610 0.000007201 0.000036110 19 6 0.000003566 0.000003531 -0.000032602 20 6 -0.000002110 -0.000000637 0.000001712 21 1 0.000000770 0.000001965 -0.000000429 22 1 0.000001684 -0.000000946 -0.000000802 23 1 -0.000000042 -0.000000155 0.000000354 24 1 -0.000002074 -0.000003372 0.000003628 25 1 -0.000003382 0.000000808 0.000004317 26 1 -0.000000755 0.000000427 0.000000949 27 1 0.000003538 -0.000001257 0.000003005 28 1 0.000001238 -0.000002629 -0.000000520 29 1 0.000002382 -0.000000408 0.000003538 30 1 0.000001114 -0.000001438 0.000000777 31 1 -0.000001657 -0.000000668 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051831 RMS 0.000009468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029346 RMS 0.000004374 Search for a local minimum. Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -2.28D-08 DEPred=-1.74D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.36D-03 DXMaxT set to 1.56D+00 ITU= 0 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00132 0.00198 0.00298 0.00313 0.01446 Eigenvalues --- 0.01894 0.01913 0.01968 0.02072 0.02740 Eigenvalues --- 0.02804 0.02828 0.02832 0.02836 0.02848 Eigenvalues --- 0.02857 0.02859 0.02859 0.02861 0.04021 Eigenvalues --- 0.04066 0.05217 0.05262 0.05406 0.05442 Eigenvalues --- 0.05486 0.05646 0.06894 0.08950 0.09338 Eigenvalues --- 0.11359 0.12678 0.12864 0.13675 0.15117 Eigenvalues --- 0.15701 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16017 0.16086 0.19506 Eigenvalues --- 0.20841 0.21909 0.22000 0.22001 0.22050 Eigenvalues --- 0.22181 0.23465 0.24776 0.24961 0.25399 Eigenvalues --- 0.26634 0.28768 0.29164 0.30782 0.31494 Eigenvalues --- 0.31778 0.31817 0.32026 0.32037 0.32068 Eigenvalues --- 0.32117 0.32158 0.32347 0.32780 0.33130 Eigenvalues --- 0.33217 0.33253 0.33266 0.33298 0.33312 Eigenvalues --- 0.34185 0.37312 0.46367 0.48236 0.50364 Eigenvalues --- 0.50635 0.55894 0.56605 0.56654 0.57033 Eigenvalues --- 0.62274 1.02924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.96099799D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35162 -0.35162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029008 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00000 -0.00000 0.00001 0.00001 2.85405 R2 2.92451 -0.00000 0.00001 -0.00001 -0.00001 2.92450 R3 2.06575 -0.00000 -0.00000 -0.00000 -0.00001 2.06574 R4 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06733 R5 2.63946 -0.00000 -0.00000 -0.00000 -0.00000 2.63945 R6 2.63869 -0.00001 -0.00002 -0.00001 -0.00002 2.63867 R7 2.62817 -0.00000 -0.00002 -0.00000 -0.00002 2.62816 R8 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R9 2.62912 0.00000 -0.00000 0.00000 -0.00000 2.62912 R10 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R11 2.62845 -0.00000 -0.00001 -0.00000 -0.00002 2.62844 R12 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R13 2.62890 0.00000 -0.00000 0.00000 -0.00000 2.62890 R14 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R15 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R16 2.82377 -0.00000 -0.00001 -0.00001 -0.00002 2.82375 R17 2.07209 0.00000 -0.00000 0.00001 0.00000 2.07209 R18 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06546 R19 2.51776 -0.00000 -0.00001 -0.00000 -0.00001 2.51775 R20 2.05591 0.00000 0.00001 0.00000 0.00001 2.05592 R21 2.79521 -0.00001 0.00001 -0.00002 -0.00001 2.79520 R22 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R23 2.28641 0.00003 -0.00000 0.00003 0.00002 2.28643 R24 2.55688 -0.00003 -0.00002 -0.00005 -0.00007 2.55681 R25 2.73251 0.00002 0.00001 0.00005 0.00006 2.73257 R26 2.85938 -0.00000 0.00000 -0.00000 -0.00000 2.85938 R27 2.06255 -0.00000 -0.00000 -0.00001 -0.00002 2.06254 R28 2.06253 -0.00000 -0.00000 -0.00001 -0.00001 2.06252 R29 2.06266 -0.00000 0.00000 -0.00000 -0.00000 2.06266 R30 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 R31 2.06426 -0.00000 -0.00000 0.00000 -0.00000 2.06426 A1 1.96638 0.00000 -0.00000 0.00000 0.00000 1.96638 A2 1.91716 -0.00000 -0.00000 -0.00000 -0.00001 1.91716 A3 1.91566 -0.00000 0.00001 -0.00001 0.00000 1.91566 A4 1.89889 0.00000 -0.00000 0.00000 0.00000 1.89889 A5 1.90099 -0.00000 -0.00000 -0.00000 -0.00001 1.90098 A6 1.86170 0.00000 0.00001 0.00000 0.00001 1.86171 A7 2.10919 -0.00000 -0.00001 -0.00000 -0.00001 2.10918 A8 2.10928 0.00000 0.00001 -0.00000 0.00000 2.10928 A9 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 A10 2.11141 -0.00000 -0.00000 -0.00000 -0.00000 2.11141 A11 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A12 2.08644 0.00000 -0.00000 0.00000 -0.00000 2.08643 A13 2.09665 -0.00000 -0.00000 0.00000 0.00000 2.09665 A14 2.09097 0.00000 0.00000 0.00000 0.00000 2.09098 A15 2.09555 -0.00000 -0.00000 -0.00000 -0.00000 2.09555 A16 2.08580 -0.00000 -0.00000 -0.00000 -0.00000 2.08580 A17 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A18 2.09878 0.00000 0.00000 0.00000 0.00000 2.09879 A19 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A20 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A21 2.09090 0.00000 -0.00000 0.00000 -0.00000 2.09090 A22 2.11145 0.00000 0.00000 -0.00000 -0.00000 2.11145 A23 2.08464 0.00000 -0.00000 0.00000 0.00000 2.08464 A24 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A25 1.96196 -0.00000 -0.00000 0.00000 -0.00000 1.96196 A26 1.88873 0.00000 0.00001 0.00001 0.00001 1.88874 A27 1.91512 -0.00000 0.00000 -0.00001 -0.00001 1.91511 A28 1.90181 -0.00000 -0.00002 -0.00002 -0.00004 1.90177 A29 1.92885 0.00000 0.00002 0.00003 0.00005 1.92890 A30 1.86430 -0.00000 -0.00000 -0.00001 -0.00002 1.86428 A31 2.18803 0.00001 0.00003 0.00006 0.00009 2.18811 A32 2.04538 -0.00001 -0.00003 -0.00005 -0.00008 2.04530 A33 2.04974 -0.00000 -0.00000 -0.00001 -0.00001 2.04973 A34 2.11574 0.00000 -0.00001 0.00001 0.00000 2.11574 A35 2.12772 -0.00000 0.00001 -0.00001 0.00000 2.12772 A36 2.03972 0.00000 -0.00001 0.00000 -0.00000 2.03972 A37 2.19869 -0.00001 -0.00001 -0.00002 -0.00004 2.19866 A38 1.93124 0.00000 -0.00000 0.00002 0.00002 1.93126 A39 2.15326 0.00000 0.00001 0.00000 0.00002 2.15327 A40 2.02516 0.00000 0.00000 0.00000 0.00001 2.02517 A41 1.88017 0.00000 -0.00001 -0.00000 -0.00001 1.88016 A42 1.89509 -0.00000 -0.00000 -0.00002 -0.00002 1.89507 A43 1.89503 -0.00000 -0.00001 -0.00002 -0.00003 1.89501 A44 1.95636 0.00000 -0.00000 0.00001 0.00001 1.95637 A45 1.95635 0.00000 -0.00000 0.00001 0.00001 1.95636 A46 1.87929 0.00000 0.00002 0.00002 0.00004 1.87933 A47 1.93837 -0.00000 0.00000 -0.00000 0.00000 1.93837 A48 1.93843 -0.00000 0.00000 -0.00000 0.00000 1.93843 A49 1.91371 0.00000 -0.00000 -0.00000 -0.00000 1.91371 A50 1.89247 0.00000 -0.00000 0.00000 0.00000 1.89247 A51 1.88977 0.00000 -0.00000 0.00000 -0.00000 1.88977 A52 1.88974 0.00000 -0.00000 0.00000 -0.00000 1.88974 D1 1.52098 -0.00000 -0.00044 -0.00000 -0.00044 1.52054 D2 -1.59529 -0.00000 -0.00045 -0.00001 -0.00046 -1.59575 D3 -2.64224 -0.00000 -0.00045 0.00000 -0.00045 -2.64269 D4 0.52467 -0.00000 -0.00046 -0.00000 -0.00046 0.52421 D5 -0.60059 -0.00000 -0.00044 -0.00000 -0.00044 -0.60103 D6 2.56632 -0.00000 -0.00045 -0.00001 -0.00045 2.56587 D7 -3.10330 0.00000 -0.00001 -0.00002 -0.00003 -3.10333 D8 -1.00216 -0.00000 -0.00003 -0.00004 -0.00007 -1.00223 D9 1.02599 -0.00000 -0.00003 -0.00005 -0.00009 1.02590 D10 1.04958 0.00000 -0.00001 -0.00002 -0.00002 1.04955 D11 -3.13247 -0.00000 -0.00002 -0.00004 -0.00006 -3.13253 D12 -1.10432 -0.00000 -0.00003 -0.00005 -0.00008 -1.10440 D13 -0.97342 0.00000 -0.00001 -0.00002 -0.00003 -0.97345 D14 1.12772 -0.00000 -0.00003 -0.00004 -0.00007 1.12765 D15 -3.12732 -0.00000 -0.00003 -0.00006 -0.00009 -3.12741 D16 -3.11352 -0.00000 -0.00001 -0.00001 -0.00001 -3.11354 D17 0.03571 -0.00000 -0.00000 -0.00002 -0.00002 0.03569 D18 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D19 -3.13057 -0.00000 0.00001 -0.00001 -0.00000 -3.13057 D20 3.11345 0.00000 0.00001 0.00001 0.00001 3.11347 D21 -0.03526 0.00000 0.00001 0.00002 0.00003 -0.03523 D22 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D23 3.13102 0.00000 0.00000 0.00001 0.00002 3.13104 D24 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D25 -3.13649 0.00000 0.00000 0.00000 0.00000 -3.13649 D26 3.13347 0.00000 -0.00000 0.00001 0.00000 3.13347 D27 -0.00255 0.00000 -0.00000 0.00001 0.00001 -0.00254 D28 -0.00244 0.00000 -0.00000 0.00001 0.00000 -0.00243 D29 -3.13803 -0.00000 -0.00001 -0.00000 -0.00001 -3.13804 D30 3.13357 0.00000 -0.00000 0.00000 -0.00000 3.13356 D31 -0.00202 -0.00000 -0.00001 -0.00001 -0.00001 -0.00204 D32 0.00237 -0.00000 0.00000 -0.00001 -0.00000 0.00237 D33 -3.13414 -0.00000 -0.00000 -0.00000 -0.00000 -3.13414 D34 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D35 0.00145 0.00000 0.00000 0.00001 0.00001 0.00146 D36 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D37 -3.13385 -0.00000 -0.00001 -0.00001 -0.00001 -3.13387 D38 3.13713 -0.00000 0.00000 -0.00000 0.00000 3.13713 D39 0.00267 -0.00000 -0.00000 -0.00001 -0.00001 0.00266 D40 -2.10890 0.00000 0.00004 0.00002 0.00007 -2.10883 D41 1.02291 0.00000 0.00003 0.00006 0.00009 1.02300 D42 2.08072 -0.00000 0.00005 0.00003 0.00008 2.08080 D43 -1.07066 0.00000 0.00004 0.00007 0.00010 -1.07056 D44 0.03731 -0.00000 0.00006 0.00004 0.00009 0.03740 D45 -3.11407 0.00000 0.00004 0.00008 0.00012 -3.11395 D46 3.13785 0.00000 0.00000 0.00002 0.00002 3.13787 D47 -0.00775 0.00000 -0.00001 0.00003 0.00003 -0.00772 D48 0.00607 -0.00000 0.00002 -0.00002 0.00000 0.00607 D49 -3.13953 -0.00000 0.00001 -0.00001 0.00000 -3.13953 D50 -0.00296 -0.00000 -0.00021 0.00004 -0.00017 -0.00313 D51 3.13897 0.00000 -0.00020 0.00006 -0.00014 3.13883 D52 -3.14074 -0.00000 -0.00020 0.00003 -0.00017 -3.14091 D53 0.00118 0.00000 -0.00019 0.00005 -0.00014 0.00104 D54 -3.14115 -0.00000 -0.00000 -0.00002 -0.00002 -3.14117 D55 0.00077 0.00000 0.00001 0.00001 0.00001 0.00078 D56 3.14066 0.00000 0.00007 -0.00001 0.00006 3.14072 D57 -1.02021 0.00000 0.00007 -0.00001 0.00005 -1.02015 D58 1.01838 -0.00000 0.00008 -0.00001 0.00007 1.01845 D59 -1.05366 0.00000 0.00001 0.00001 0.00002 -1.05364 D60 1.05389 0.00000 0.00001 0.00001 0.00002 1.05391 D61 -3.14148 0.00000 0.00001 0.00001 0.00002 -3.14146 D62 -3.13742 0.00000 0.00002 0.00003 0.00005 -3.13737 D63 -1.02987 0.00000 0.00002 0.00003 0.00005 -1.02982 D64 1.05795 0.00000 0.00002 0.00003 0.00005 1.05800 D65 1.03002 -0.00000 -0.00001 -0.00001 -0.00002 1.03000 D66 3.13757 -0.00000 -0.00000 -0.00001 -0.00001 3.13756 D67 -1.05780 -0.00000 -0.00001 -0.00001 -0.00002 -1.05781 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-5.326513D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5476 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,31) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0851 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4943 -DE/DX = 0.0 ! ! R17 R(13,28) 1.0965 -DE/DX = 0.0 ! ! R18 R(13,29) 1.093 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3323 -DE/DX = 0.0 ! ! R20 R(14,27) 1.0879 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4792 -DE/DX = 0.0 ! ! R22 R(15,26) 1.0841 -DE/DX = 0.0 ! ! R23 R(16,17) 1.2099 -DE/DX = 0.0 ! ! R24 R(16,18) 1.353 -DE/DX = 0.0 ! ! R25 R(18,19) 1.446 -DE/DX = 0.0 ! ! R26 R(19,20) 1.5131 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0915 -DE/DX = 0.0 ! ! R28 R(19,25) 1.0914 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0915 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0915 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.6653 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.8454 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.759 -DE/DX = 0.0 ! ! A4 A(13,1,30) 108.7984 -DE/DX = 0.0 ! ! A5 A(13,1,31) 108.9187 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.6675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8475 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8527 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2844 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9748 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4797 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.129 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8039 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0664 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5076 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.24 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2515 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1265 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0733 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7995 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9773 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4408 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5806 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.4119 -DE/DX = 0.0 ! ! A26 A(1,13,28) 108.2161 -DE/DX = 0.0 ! ! A27 A(1,13,29) 109.7282 -DE/DX = 0.0 ! ! A28 A(14,13,28) 108.9657 -DE/DX = 0.0 ! ! A29 A(14,13,29) 110.5149 -DE/DX = 0.0 ! ! A30 A(28,13,29) 106.8163 -DE/DX = 0.0 ! ! A31 A(13,14,15) 125.3646 -DE/DX = 0.0 ! ! A32 A(13,14,27) 117.1916 -DE/DX = 0.0 ! ! A33 A(15,14,27) 117.4415 -DE/DX = 0.0 ! ! A34 A(14,15,16) 121.2229 -DE/DX = 0.0 ! ! A35 A(14,15,26) 121.9094 -DE/DX = 0.0 ! ! A36 A(16,15,26) 116.8673 -DE/DX = 0.0 ! ! A37 A(15,16,17) 125.9758 -DE/DX = 0.0 ! ! A38 A(15,16,18) 110.6517 -DE/DX = 0.0 ! ! A39 A(17,16,18) 123.3725 -DE/DX = 0.0 ! ! A40 A(16,18,19) 116.0331 -DE/DX = 0.0 ! ! A41 A(18,19,20) 107.7259 -DE/DX = 0.0 ! ! A42 A(18,19,24) 108.5806 -DE/DX = 0.0 ! ! A43 A(18,19,25) 108.5775 -DE/DX = 0.0 ! ! A44 A(20,19,24) 112.0912 -DE/DX = 0.0 ! ! A45 A(20,19,25) 112.0907 -DE/DX = 0.0 ! ! A46 A(24,19,25) 107.6754 -DE/DX = 0.0 ! ! A47 A(19,20,21) 111.0605 -DE/DX = 0.0 ! ! A48 A(19,20,22) 111.0637 -DE/DX = 0.0 ! ! A49 A(19,20,23) 109.6478 -DE/DX = 0.0 ! ! A50 A(21,20,22) 108.4304 -DE/DX = 0.0 ! ! A51 A(21,20,23) 108.2758 -DE/DX = 0.0 ! ! A52 A(22,20,23) 108.274 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 87.1458 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -91.4033 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -151.3894 -DE/DX = 0.0 ! ! D4 D(30,1,2,7) 30.0615 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -34.4114 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 147.0395 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -177.8058 -DE/DX = 0.0 ! ! D8 D(2,1,13,28) -57.4195 -DE/DX = 0.0 ! ! D9 D(2,1,13,29) 58.7849 -DE/DX = 0.0 ! ! D10 D(30,1,13,14) 60.1364 -DE/DX = 0.0 ! ! D11 D(30,1,13,28) -179.4773 -DE/DX = 0.0 ! ! D12 D(30,1,13,29) -63.2729 -DE/DX = 0.0 ! ! D13 D(31,1,13,14) -55.7729 -DE/DX = 0.0 ! ! D14 D(31,1,13,28) 64.6134 -DE/DX = 0.0 ! ! D15 D(31,1,13,29) -179.1822 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.3917 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 2.0461 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.1939 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -179.3683 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 178.3878 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.0203 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.1976 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.3943 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0272 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.7079 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.5347 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.146 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1397 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.7958 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.5402 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.116 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1359 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.5728 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.792 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0833 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.0348 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.5566 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.7443 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.1529 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -120.8311 -DE/DX = 0.0 ! ! D41 D(1,13,14,27) 58.6081 -DE/DX = 0.0 ! ! D42 D(28,13,14,15) 119.2164 -DE/DX = 0.0 ! ! D43 D(28,13,14,27) -61.3444 -DE/DX = 0.0 ! ! D44 D(29,13,14,15) 2.1376 -DE/DX = 0.0 ! ! D45 D(29,13,14,27) -178.4232 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.7855 -DE/DX = 0.0 ! ! D47 D(13,14,15,26) -0.4439 -DE/DX = 0.0 ! ! D48 D(27,14,15,16) 0.3476 -DE/DX = 0.0 ! ! D49 D(27,14,15,26) -179.8819 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1696 -DE/DX = 0.0 ! ! D51 D(14,15,16,18) 179.8495 -DE/DX = 0.0 ! ! D52 D(26,15,16,17) -179.9512 -DE/DX = 0.0 ! ! D53 D(26,15,16,18) 0.0678 -DE/DX = 0.0 ! ! D54 D(15,16,18,19) -179.9746 -DE/DX = 0.0 ! ! D55 D(17,16,18,19) 0.0439 -DE/DX = 0.0 ! ! D56 D(16,18,19,20) 179.9464 -DE/DX = 0.0 ! ! D57 D(16,18,19,24) -58.4535 -DE/DX = 0.0 ! ! D58 D(16,18,19,25) 58.3486 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) -60.3704 -DE/DX = 0.0 ! ! D60 D(18,19,20,22) 60.3833 -DE/DX = 0.0 ! ! D61 D(18,19,20,23) -179.9937 -DE/DX = 0.0 ! ! D62 D(24,19,20,21) -179.7608 -DE/DX = 0.0 ! ! D63 D(24,19,20,22) -59.0071 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 60.6159 -DE/DX = 0.0 ! ! D65 D(25,19,20,21) 59.0159 -DE/DX = 0.0 ! ! D66 D(25,19,20,22) 179.7697 -DE/DX = 0.0 ! ! D67 D(25,19,20,23) -60.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112756 0.157131 0.073644 2 6 0 0.097529 0.057392 1.580565 3 6 0 1.246321 -0.308505 2.285745 4 6 0 1.226623 -0.433398 3.670756 5 6 0 0.052339 -0.192769 4.377003 6 6 0 -1.098283 0.175753 3.687864 7 6 0 -1.072999 0.299298 2.302439 8 1 0 -1.973894 0.594334 1.774436 9 1 0 -2.016286 0.372137 4.229463 10 1 0 0.035799 -0.286320 5.456286 11 1 0 2.130336 -0.713796 4.199249 12 1 0 2.169379 -0.491057 1.745077 13 6 0 -0.191520 -1.194180 -0.616562 14 6 0 -0.123490 -1.101008 -2.106374 15 6 0 -1.123900 -1.374874 -2.942622 16 6 0 -0.956340 -1.246719 -4.406662 17 8 0 0.050263 -0.895602 -4.978818 18 8 0 -2.099905 -1.579363 -5.048788 19 6 0 -2.064927 -1.495240 -6.491898 20 6 0 -3.426096 -1.905027 -7.010384 21 1 0 -3.666766 -2.927842 -6.714866 22 1 0 -4.206328 -1.243255 -6.629959 23 1 0 -3.434534 -1.852719 -8.101456 24 1 0 -1.808834 -0.472596 -6.774550 25 1 0 -1.271903 -2.149038 -6.859200 26 1 0 -2.093819 -1.704071 -2.587457 27 1 0 0.818556 -0.774251 -2.541563 28 1 0 0.545544 -1.928985 -0.271426 29 1 0 -1.172487 -1.557573 -0.299898 30 1 0 -0.622924 0.895027 -0.256887 31 1 0 1.089876 0.515494 -0.263430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.528869 1.396740 0.000000 4 C 3.811645 2.425825 1.390770 0.000000 5 C 4.317983 2.807968 2.410881 1.391270 0.000000 6 C 3.811765 2.425837 2.774457 2.403445 1.390917 7 C 2.528588 1.396337 2.397697 2.774419 2.410877 8 H 2.727261 2.148647 3.383244 3.859479 3.390945 9 H 4.674386 3.403519 3.858227 3.387846 2.149441 10 H 5.401426 3.891421 3.393844 2.151234 1.083456 11 H 4.674373 3.403607 2.146448 1.083801 2.149684 12 H 2.728284 2.149517 1.085211 2.144843 3.390850 13 C 1.547582 2.545064 3.357856 4.579413 5.098822 14 C 2.528083 3.870951 4.668529 5.970238 6.549045 15 C 3.601974 4.899234 5.838743 7.081533 7.507184 16 C 4.815277 6.217574 7.107761 8.406634 8.903988 17 O 5.161349 6.628419 7.385737 8.741429 9.382183 18 O 5.843850 7.173284 8.161353 9.402631 9.767309 19 C 7.111889 8.500090 9.456200 10.735052 11.149540 20 C 8.182873 9.490596 10.526081 11.743093 12.029294 21 H 8.359767 9.586225 10.583494 11.748560 12.014238 22 H 8.096533 9.360960 10.492613 11.673798 11.848754 23 H 9.135371 10.481675 11.497345 12.740715 13.062375 24 H 7.140506 8.586213 9.562941 10.877498 11.309261 25 H 7.436397 8.830249 9.662247 10.957464 11.481848 26 H 3.926131 5.027640 6.070605 7.197581 7.442696 27 H 2.864425 4.266550 4.868553 6.235030 6.985110 28 H 2.158299 2.752505 3.107438 4.271001 4.986541 29 H 2.175223 2.785174 3.754511 4.773425 5.023573 30 H 1.093146 2.144042 3.377506 4.540035 4.807516 31 H 1.093987 2.143578 2.683606 4.049310 4.807466 6 7 8 9 10 6 C 0.000000 7 C 1.391152 0.000000 8 H 2.145487 1.085102 0.000000 9 H 1.083802 2.146746 2.465427 0.000000 10 H 2.151039 3.393985 4.286075 2.479861 0.000000 11 H 3.387742 3.858187 4.943241 4.286565 2.479912 12 H 3.859620 3.383538 4.283182 4.943386 4.285691 13 C 4.607279 3.395298 3.477429 5.409906 6.144540 14 C 6.012781 4.722294 4.621566 6.774635 7.608082 15 C 6.809438 5.506006 5.181786 7.435537 8.548187 16 C 8.219788 6.885914 6.529231 8.850245 9.959138 17 O 8.807857 7.463659 7.205801 9.522092 10.452886 18 O 8.967316 7.656660 7.162208 9.481629 10.797674 19 C 10.361185 9.030207 8.526833 10.882879 12.191539 20 C 11.144544 9.855191 9.248176 11.554532 13.039278 21 H 11.155545 9.922391 9.345576 11.549558 12.993212 22 H 10.868808 9.590878 8.887876 11.195214 12.844792 23 H 12.188553 10.883430 10.278851 12.610035 14.082229 24 H 10.506538 9.139420 8.616887 11.038339 12.370558 25 H 10.801636 9.485227 9.086173 11.396003 12.524016 26 H 6.626046 5.382067 4.931851 7.126504 8.440799 27 H 6.586542 5.309881 5.319647 7.429491 8.050861 28 H 4.775779 3.769577 4.110993 5.667111 5.980374 29 H 4.348812 3.198441 3.094482 4.995087 6.017448 30 H 4.037868 2.666010 2.458009 4.726755 5.871102 31 H 4.529480 3.362805 3.680462 5.463962 5.871041 11 12 13 14 15 11 H 0.000000 12 H 2.464568 0.000000 13 C 5.367851 3.412560 0.000000 14 C 6.707500 4.523601 1.494272 0.000000 15 C 7.876128 5.796667 2.512476 1.332341 0.000000 16 C 9.158235 6.941544 3.866854 2.450753 1.479159 17 O 9.412580 7.061521 4.379142 2.885015 2.398845 18 O 10.206387 8.097395 4.840963 3.576707 2.330308 19 C 11.511364 9.315873 6.174128 4.812214 3.673878 20 C 12.567770 10.486503 7.200607 5.966821 4.704025 21 H 12.554931 10.562630 7.229953 6.093465 4.807047 22 H 12.558080 10.552567 7.230631 6.095294 4.807820 23 H 13.548884 11.411055 8.183791 6.889781 5.672824 24 H 11.661882 9.402689 6.407589 5.002714 3.995862 25 H 11.658663 9.414080 6.406988 5.000656 3.995099 26 H 8.055030 6.198154 2.786244 2.115968 1.084092 27 H 6.867530 4.503355 2.214096 1.087938 2.072374 28 H 4.896446 2.961547 1.096504 2.121365 3.198339 29 H 5.644725 4.060474 1.092990 2.138272 2.649478 30 H 5.479590 3.704868 2.163392 2.766621 3.551985 31 H 4.744387 2.492503 2.165564 2.735285 3.956307 16 17 18 19 20 16 C 0.000000 17 O 1.209916 0.000000 18 O 1.353041 2.257354 0.000000 19 C 2.374644 2.668896 1.445983 0.000000 20 C 3.648621 4.151057 2.390125 1.513121 0.000000 21 H 3.937054 4.578228 2.655046 2.160545 1.091514 22 H 3.937700 4.578832 2.655200 2.160592 1.091525 23 H 4.490009 4.776060 3.342864 2.143430 1.092358 24 H 2.633041 2.619128 2.070727 1.091456 2.173250 25 H 2.632243 2.618217 2.070678 1.091444 2.173234 26 H 2.193749 3.311996 2.464496 3.910128 4.623595 27 H 2.617647 2.558361 3.930877 4.943627 6.266266 28 H 4.452114 4.844865 5.472095 6.759952 7.822279 29 H 4.124180 4.881150 4.838650 6.256293 7.087320 30 H 4.681759 5.094720 5.591636 6.831406 7.829929 31 H 4.945581 5.030594 6.120685 7.265649 8.471973 21 22 23 24 25 21 H 0.000000 22 H 1.770923 0.000000 23 H 1.769874 1.769863 0.000000 24 H 3.079563 2.522459 2.511637 0.000000 25 H 2.522447 3.079585 2.511569 1.762361 0.000000 26 H 4.583370 4.584416 5.676601 4.373728 4.372794 27 H 6.494038 6.494952 7.082674 4.991228 4.990195 28 H 7.762679 7.967525 8.783860 7.067870 6.837419 29 H 7.017897 7.026568 8.128239 6.595698 6.586665 30 H 8.098444 7.617682 8.774538 6.764370 7.299180 31 H 8.723717 8.466149 9.354858 7.195383 7.495459 26 27 28 29 30 26 H 0.000000 27 H 3.057548 0.000000 28 H 3.518639 2.561536 0.000000 29 H 2.470474 3.098856 1.757950 0.000000 30 H 3.788192 3.175547 3.056235 2.513786 0.000000 31 H 4.523659 2.631909 2.504364 3.068750 1.754359 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601072 -0.452998 0.702905 2 6 0 -3.030239 -0.095400 0.370345 3 6 0 -3.916174 -1.060941 -0.113116 4 6 0 -5.223301 -0.727568 -0.451527 5 6 0 -5.668485 0.583029 -0.310892 6 6 0 -4.797947 1.554093 0.172689 7 6 0 -3.491501 1.215155 0.509773 8 1 0 -2.822016 1.978278 0.893018 9 1 0 -5.137142 2.576459 0.292436 10 1 0 -6.687382 0.844067 -0.570862 11 1 0 -5.896156 -1.492950 -0.820420 12 1 0 -3.581164 -2.087662 -0.219399 13 6 0 -0.660064 -0.349395 -0.521342 14 6 0 0.741512 -0.754619 -0.198498 15 6 0 1.817556 0.020257 -0.328224 16 6 0 3.166068 -0.475022 0.024092 17 8 0 3.430063 -1.576702 0.448950 18 8 0 4.097583 0.482144 -0.192315 19 6 0 5.463286 0.119553 0.114688 20 6 0 6.337967 1.314833 -0.194781 21 1 0 6.266648 1.590766 -1.248431 22 1 0 6.050381 2.178025 0.408230 23 1 0 7.380284 1.074352 0.026553 24 1 0 5.518716 -0.168443 1.166003 25 1 0 5.734090 -0.752877 -0.482624 26 1 0 1.750251 1.037073 -0.698104 27 1 0 0.892506 -1.762713 0.181709 28 1 0 -1.048504 -1.006173 -1.308791 29 1 0 -0.682573 0.668481 -0.918896 30 1 0 -1.227460 0.205858 1.491124 31 1 0 -1.557293 -1.471935 1.098704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3019174 0.1532562 0.1467020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16667 -19.10540 -10.29782 -10.22819 -10.19477 Alpha occ. eigenvalues -- -10.18708 -10.18662 -10.18421 -10.18237 -10.17856 Alpha occ. eigenvalues -- -10.17847 -10.17704 -10.17699 -10.17657 -10.17024 Alpha occ. eigenvalues -- -1.10441 -1.01740 -0.86861 -0.82816 -0.79269 Alpha occ. eigenvalues -- -0.77477 -0.75370 -0.73345 -0.67553 -0.64148 Alpha occ. eigenvalues -- -0.61455 -0.59327 -0.58574 -0.55593 -0.52258 Alpha occ. eigenvalues -- -0.51998 -0.49628 -0.48348 -0.47403 -0.46543 Alpha occ. eigenvalues -- -0.44551 -0.43955 -0.42882 -0.42752 -0.41803 Alpha occ. eigenvalues -- -0.40735 -0.40490 -0.39624 -0.37706 -0.36933 Alpha occ. eigenvalues -- -0.36566 -0.36100 -0.35759 -0.34592 -0.34469 Alpha occ. eigenvalues -- -0.30666 -0.28069 -0.27921 -0.26189 -0.25329 Alpha virt. eigenvalues -- -0.05144 -0.01983 -0.01880 -0.00164 0.00614 Alpha virt. eigenvalues -- 0.01380 0.01570 0.02072 0.03091 0.03380 Alpha virt. eigenvalues -- 0.03805 0.04129 0.04317 0.04839 0.05528 Alpha virt. eigenvalues -- 0.06155 0.06375 0.06684 0.07174 0.07351 Alpha virt. eigenvalues -- 0.08116 0.08262 0.08989 0.09415 0.10012 Alpha virt. eigenvalues -- 0.10224 0.10381 0.11134 0.11700 0.12366 Alpha virt. eigenvalues -- 0.12697 0.13041 0.13518 0.13621 0.13863 Alpha virt. eigenvalues -- 0.14486 0.14894 0.15143 0.16030 0.16174 Alpha virt. eigenvalues -- 0.16369 0.16790 0.17378 0.17628 0.17968 Alpha virt. eigenvalues -- 0.18465 0.18784 0.19149 0.19175 0.19891 Alpha virt. eigenvalues -- 0.20079 0.20216 0.20458 0.20729 0.21075 Alpha virt. eigenvalues -- 0.21646 0.22437 0.22651 0.22833 0.22976 Alpha virt. eigenvalues -- 0.23412 0.23662 0.23770 0.24160 0.24409 Alpha virt. eigenvalues -- 0.24530 0.25195 0.25504 0.25863 0.26643 Alpha virt. eigenvalues -- 0.27389 0.27500 0.28105 0.28736 0.29296 Alpha virt. eigenvalues -- 0.29572 0.30038 0.30806 0.31593 0.32271 Alpha virt. eigenvalues -- 0.32557 0.32886 0.33248 0.33688 0.34306 Alpha virt. eigenvalues -- 0.34626 0.35454 0.36483 0.37157 0.38588 Alpha virt. eigenvalues -- 0.39671 0.39843 0.41574 0.43222 0.44365 Alpha virt. eigenvalues -- 0.45984 0.46961 0.47583 0.48115 0.48876 Alpha virt. eigenvalues -- 0.49356 0.49532 0.50166 0.51295 0.51888 Alpha virt. eigenvalues -- 0.52160 0.52843 0.53023 0.53174 0.53787 Alpha virt. eigenvalues -- 0.54366 0.55008 0.55612 0.55676 0.57069 Alpha virt. eigenvalues -- 0.57770 0.57996 0.58188 0.59155 0.60451 Alpha virt. eigenvalues -- 0.61080 0.61244 0.62343 0.62466 0.63712 Alpha virt. eigenvalues -- 0.63929 0.64117 0.64745 0.64901 0.65552 Alpha virt. eigenvalues -- 0.65886 0.66718 0.66909 0.67829 0.68154 Alpha virt. eigenvalues -- 0.69037 0.69935 0.70150 0.70484 0.70657 Alpha virt. eigenvalues -- 0.71899 0.72147 0.73071 0.74118 0.74162 Alpha virt. eigenvalues -- 0.74856 0.75647 0.76620 0.76900 0.77775 Alpha virt. eigenvalues -- 0.78820 0.79278 0.79717 0.80495 0.80988 Alpha virt. eigenvalues -- 0.81142 0.81973 0.82472 0.82997 0.83608 Alpha virt. eigenvalues -- 0.84453 0.84679 0.84878 0.86515 0.87295 Alpha virt. eigenvalues -- 0.89361 0.90622 0.91386 0.91783 0.92333 Alpha virt. eigenvalues -- 0.93082 0.93691 0.94802 0.97677 0.98235 Alpha virt. eigenvalues -- 1.00541 1.01401 1.02258 1.04655 1.06766 Alpha virt. eigenvalues -- 1.07689 1.08497 1.09330 1.10206 1.11587 Alpha virt. eigenvalues -- 1.12310 1.13399 1.13733 1.15318 1.16256 Alpha virt. eigenvalues -- 1.16894 1.18830 1.18969 1.19884 1.20358 Alpha virt. eigenvalues -- 1.22247 1.22684 1.23033 1.23163 1.24663 Alpha virt. eigenvalues -- 1.26710 1.27328 1.28054 1.29120 1.30958 Alpha virt. eigenvalues -- 1.31790 1.32601 1.33431 1.33987 1.34923 Alpha virt. eigenvalues -- 1.36110 1.36766 1.38594 1.39502 1.39529 Alpha virt. eigenvalues -- 1.42261 1.44146 1.45118 1.46258 1.46740 Alpha virt. eigenvalues -- 1.49798 1.50132 1.52028 1.52941 1.54928 Alpha virt. eigenvalues -- 1.55499 1.56463 1.56786 1.58158 1.58979 Alpha virt. eigenvalues -- 1.60418 1.62469 1.63488 1.64150 1.66307 Alpha virt. eigenvalues -- 1.68257 1.69376 1.71661 1.73979 1.74544 Alpha virt. eigenvalues -- 1.76040 1.76853 1.77545 1.78545 1.78809 Alpha virt. eigenvalues -- 1.78907 1.79547 1.83601 1.89842 1.90476 Alpha virt. eigenvalues -- 1.92451 1.94754 1.99343 1.99756 2.01158 Alpha virt. eigenvalues -- 2.01190 2.05493 2.07287 2.10182 2.12028 Alpha virt. eigenvalues -- 2.13543 2.16853 2.16914 2.18547 2.18877 Alpha virt. eigenvalues -- 2.21431 2.22778 2.23807 2.27007 2.28451 Alpha virt. eigenvalues -- 2.29612 2.31086 2.33198 2.33390 2.34420 Alpha virt. eigenvalues -- 2.36082 2.38310 2.38729 2.39144 2.39884 Alpha virt. eigenvalues -- 2.41470 2.46561 2.47660 2.49105 2.49729 Alpha virt. eigenvalues -- 2.54550 2.59411 2.59921 2.65298 2.65906 Alpha virt. eigenvalues -- 2.66289 2.66519 2.66873 2.67368 2.68955 Alpha virt. eigenvalues -- 2.71238 2.73140 2.74012 2.74225 2.75657 Alpha virt. eigenvalues -- 2.76530 2.76694 2.78700 2.79515 2.80512 Alpha virt. eigenvalues -- 2.82664 2.83963 2.84076 2.85157 2.85838 Alpha virt. eigenvalues -- 2.87815 2.90346 2.91608 2.92306 2.93219 Alpha virt. eigenvalues -- 2.96760 2.99035 3.00186 3.01105 3.06707 Alpha virt. eigenvalues -- 3.09546 3.11197 3.12000 3.14633 3.15762 Alpha virt. eigenvalues -- 3.17075 3.17201 3.18266 3.20313 3.22389 Alpha virt. eigenvalues -- 3.23423 3.23894 3.25693 3.26241 3.28101 Alpha virt. eigenvalues -- 3.29369 3.30253 3.30564 3.31494 3.31718 Alpha virt. eigenvalues -- 3.34463 3.35162 3.35388 3.37385 3.38466 Alpha virt. eigenvalues -- 3.39294 3.40148 3.40773 3.42187 3.42575 Alpha virt. eigenvalues -- 3.43709 3.44644 3.46731 3.47380 3.48232 Alpha virt. eigenvalues -- 3.49081 3.50166 3.52983 3.54336 3.55359 Alpha virt. eigenvalues -- 3.55586 3.55874 3.56398 3.57290 3.58372 Alpha virt. eigenvalues -- 3.60288 3.60693 3.62279 3.63543 3.65168 Alpha virt. eigenvalues -- 3.66109 3.67012 3.67301 3.69394 3.71937 Alpha virt. eigenvalues -- 3.72526 3.72798 3.74097 3.75515 3.75600 Alpha virt. eigenvalues -- 3.79145 3.80990 3.82242 3.84716 3.86958 Alpha virt. eigenvalues -- 3.87651 3.90188 3.90460 3.92148 3.94420 Alpha virt. eigenvalues -- 3.95499 3.97073 3.99291 4.00508 4.02908 Alpha virt. eigenvalues -- 4.09229 4.12142 4.13642 4.20370 4.22701 Alpha virt. eigenvalues -- 4.23028 4.23669 4.26153 4.32293 4.40505 Alpha virt. eigenvalues -- 4.42112 4.49558 4.50971 4.53930 4.58479 Alpha virt. eigenvalues -- 4.67163 4.82823 4.89124 4.91767 5.01231 Alpha virt. eigenvalues -- 5.07613 5.29926 5.31054 5.43309 5.83260 Alpha virt. eigenvalues -- 6.11588 6.78055 6.90514 6.94837 7.00870 Alpha virt. eigenvalues -- 7.05567 7.12412 7.23508 7.28053 7.45897 Alpha virt. eigenvalues -- 7.51667 23.65448 23.79710 23.91254 23.92610 Alpha virt. eigenvalues -- 24.00154 24.00365 24.01441 24.05801 24.09132 Alpha virt. eigenvalues -- 24.09425 24.11799 24.18790 24.23954 50.00880 Alpha virt. eigenvalues -- 50.04162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.241214 -2.206386 0.271435 -0.375261 0.087337 -0.389679 2 C -2.206386 7.222133 -0.060585 0.549068 -0.433093 0.628128 3 C 0.271435 -0.060585 5.980673 -0.086719 0.175171 -0.385029 4 C -0.375261 0.549068 -0.086719 5.625259 0.255068 0.425615 5 C 0.087337 -0.433093 0.175171 0.255068 5.073017 0.246271 6 C -0.389679 0.628128 -0.385029 0.425615 0.246271 5.605186 7 C 0.645413 -0.725736 -0.024632 -0.533171 0.266721 -0.258061 8 H -0.016186 -0.038692 0.038145 -0.011048 0.026642 -0.057555 9 H -0.001071 0.023640 -0.012265 0.026349 -0.067689 0.424355 10 H 0.001539 -0.007756 0.034836 -0.083761 0.437560 -0.082557 11 H -0.000813 0.024835 -0.063103 0.427061 -0.067955 0.027076 12 H -0.008764 -0.038665 0.392342 -0.069437 0.026176 -0.011357 13 C -1.149444 0.484711 0.014499 0.025832 0.012979 0.005322 14 C 0.746396 -0.299377 -0.005788 0.003011 -0.007850 0.014673 15 C -0.127959 0.169689 -0.007283 -0.001029 -0.000943 0.006017 16 C 0.083842 -0.043044 -0.015191 -0.001142 -0.000064 0.000745 17 O 0.001562 -0.003292 -0.000123 0.000010 -0.000003 -0.000000 18 O 0.002413 -0.000146 -0.000153 -0.000002 -0.000000 0.000020 19 C 0.001048 -0.000701 -0.000185 -0.000004 -0.000001 0.000006 20 C 0.000114 0.000249 -0.000026 -0.000000 0.000000 0.000009 21 H 0.000002 -0.000001 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000003 0.000002 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000028 -0.000008 0.000000 -0.000000 0.000000 0.000000 25 H 0.000070 0.000021 -0.000001 -0.000000 -0.000000 0.000000 26 H 0.004172 0.000577 -0.000313 -0.000067 0.000012 0.000140 27 H 0.017568 -0.006993 0.001088 -0.000811 0.000053 0.000002 28 H -0.057527 -0.020285 0.000157 -0.010225 0.001347 -0.001037 29 H -0.071143 0.034138 0.017360 0.003054 0.000504 -0.003559 30 H 0.507619 -0.145657 0.024583 -0.006503 0.001815 0.001120 31 H 0.484292 -0.099746 -0.001417 0.001103 0.001554 -0.004418 7 8 9 10 11 12 1 C 0.645413 -0.016186 -0.001071 0.001539 -0.000813 -0.008764 2 C -0.725736 -0.038692 0.023640 -0.007756 0.024835 -0.038665 3 C -0.024632 0.038145 -0.012265 0.034836 -0.063103 0.392342 4 C -0.533171 -0.011048 0.026349 -0.083761 0.427061 -0.069437 5 C 0.266721 0.026642 -0.067689 0.437560 -0.067955 0.026176 6 C -0.258061 -0.057555 0.424355 -0.082557 0.027076 -0.011357 7 C 6.431886 0.392954 -0.058409 0.037032 -0.012152 0.044004 8 H 0.392954 0.589454 -0.006364 -0.000446 0.000107 -0.000456 9 H -0.058409 -0.006364 0.593324 -0.005666 -0.000433 0.000107 10 H 0.037032 -0.000446 -0.005666 0.593042 -0.005642 -0.000452 11 H -0.012152 0.000107 -0.000433 -0.005642 0.593002 -0.006401 12 H 0.044004 -0.000456 0.000107 -0.000452 -0.006401 0.590388 13 C 0.077171 0.008251 0.000245 -0.000491 0.000561 0.004473 14 C -0.032534 -0.009502 -0.000170 0.000042 -0.000336 -0.005725 15 C -0.017964 0.000666 0.000017 -0.000004 0.000011 0.000464 16 C 0.010154 -0.000301 0.000000 0.000000 -0.000002 -0.000015 17 O 0.000037 0.000000 -0.000000 0.000000 0.000000 -0.000000 18 O 0.000236 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000189 -0.000001 0.000000 0.000000 -0.000000 0.000000 20 C 0.000044 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0.012979 -0.007850 -0.000943 -0.000064 -0.000003 -0.000000 6 C 0.005322 0.014673 0.006017 0.000745 -0.000000 0.000020 7 C 0.077171 -0.032534 -0.017964 0.010154 0.000037 0.000236 8 H 0.008251 -0.009502 0.000666 -0.000301 0.000000 0.000001 9 H 0.000245 -0.000170 0.000017 0.000000 -0.000000 -0.000000 10 H -0.000491 0.000042 -0.000004 0.000000 0.000000 -0.000000 11 H 0.000561 -0.000336 0.000011 -0.000002 0.000000 -0.000000 12 H 0.004473 -0.005725 0.000464 -0.000015 -0.000000 -0.000000 13 C 8.397216 -1.907388 0.059649 -0.365881 0.036816 -0.006988 14 C -1.907388 6.749908 0.229571 0.208251 -0.023642 0.027192 15 C 0.059649 0.229571 6.488424 -0.819568 0.140103 -0.113408 16 C -0.365881 0.208251 -0.819568 5.935794 0.236114 0.206288 17 O 0.036816 -0.023642 0.140103 0.236114 8.220261 -0.071032 18 O -0.006988 0.027192 -0.113408 0.206288 -0.071032 8.365166 19 C -0.010193 -0.017753 -0.219157 -0.014322 -0.074930 0.118332 20 C 0.002005 -0.000019 0.009572 0.063331 0.007417 -0.045223 21 H -0.000145 -0.000703 -0.001372 -0.004598 -0.000194 -0.001298 22 H -0.000037 -0.000849 0.000355 -0.006188 -0.000177 -0.001463 23 H 0.000014 0.000022 0.002284 0.004930 0.000440 0.011255 24 H -0.000891 -0.004253 0.006094 -0.016372 -0.000408 -0.036574 25 H -0.000065 -0.005378 0.012344 -0.022103 -0.000057 -0.036750 26 H -0.046409 -0.050830 0.345705 0.058203 0.002120 0.010830 27 H -0.101183 0.400604 -0.034534 0.039006 0.004548 -0.000036 28 H 0.516893 -0.110946 0.003407 -0.005714 0.000159 0.000066 29 H 0.461962 -0.125538 0.015640 0.012263 0.000000 -0.000051 30 H -0.050256 -0.007732 0.014337 -0.002275 -0.000007 0.000012 31 H -0.057321 -0.015769 0.002772 -0.000780 -0.000053 -0.000012 19 20 21 22 23 24 1 C 0.001048 0.000114 0.000002 0.000003 -0.000001 -0.000028 2 C -0.000701 0.000249 -0.000001 0.000002 0.000000 -0.000008 3 C -0.000185 -0.000026 0.000000 -0.000000 0.000000 0.000000 4 C -0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 6 C 0.000006 0.000009 -0.000000 0.000000 -0.000000 0.000000 7 C 0.000189 0.000044 0.000000 0.000000 -0.000000 0.000000 8 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C -0.010193 0.002005 -0.000145 -0.000037 0.000014 -0.000891 14 C -0.017753 -0.000019 -0.000703 -0.000849 0.000022 -0.004253 15 C -0.219157 0.009572 -0.001372 0.000355 0.002284 0.006094 16 C -0.014322 0.063331 -0.004598 -0.006188 0.004930 -0.016372 17 O -0.074930 0.007417 -0.000194 -0.000177 0.000440 -0.000408 18 O 0.118332 -0.045223 -0.001298 -0.001463 0.011255 -0.036574 19 C 5.215752 0.058607 -0.030160 -0.029013 -0.053415 0.440767 20 C 0.058607 5.221923 0.416613 0.415316 0.412466 -0.035941 21 H -0.030160 0.416613 0.558481 -0.032178 -0.027212 0.006898 22 H -0.029013 0.415316 -0.032178 0.558946 -0.027280 -0.007515 23 H -0.053415 0.412466 -0.027212 -0.027280 0.556410 -0.003298 24 H 0.440767 -0.035941 0.006898 -0.007515 -0.003298 0.566571 25 H 0.442061 -0.037577 -0.007521 0.006868 -0.003303 -0.043055 26 H 0.008195 -0.001262 -0.000004 0.000004 -0.000002 0.000034 27 H 0.001790 -0.000060 0.000000 0.000000 -0.000000 0.000004 28 H -0.000043 -0.000007 0.000000 -0.000000 -0.000000 0.000000 29 H 0.000219 0.000002 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000031 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000003 0.000001 -0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000070 0.004172 0.017568 -0.057527 -0.071143 0.507619 2 C 0.000021 0.000577 -0.006993 -0.020285 0.034138 -0.145657 3 C -0.000001 -0.000313 0.001088 0.000157 0.017360 0.024583 4 C -0.000000 -0.000067 -0.000811 -0.010225 0.003054 -0.006503 5 C -0.000000 0.000012 0.000053 0.001347 0.000504 0.001815 6 C 0.000000 0.000140 0.000002 -0.001037 -0.003559 0.001120 7 C 0.000001 0.000132 -0.000228 0.015776 -0.009504 -0.002977 8 H 0.000000 0.000007 0.000006 0.000113 0.000156 0.003949 9 H 0.000000 0.000000 0.000000 -0.000001 0.000017 -0.000038 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000004 11 H 0.000000 0.000000 0.000000 0.000022 -0.000001 0.000025 12 H 0.000000 0.000001 0.000048 0.000505 0.000094 0.000050 13 C -0.000065 -0.046409 -0.101183 0.516893 0.461962 -0.050256 14 C -0.005378 -0.050830 0.400604 -0.110946 -0.125538 -0.007732 15 C 0.012344 0.345705 -0.034534 0.003407 0.015640 0.014337 16 C -0.022103 0.058203 0.039006 -0.005714 0.012263 -0.002275 17 O -0.000057 0.002120 0.004548 0.000159 0.000000 -0.000007 18 O -0.036750 0.010830 -0.000036 0.000066 -0.000051 0.000012 19 C 0.442061 0.008195 0.001790 -0.000043 0.000219 -0.000031 20 C -0.037577 -0.001262 -0.000060 -0.000007 0.000002 0.000000 21 H -0.007521 -0.000004 0.000000 0.000000 0.000000 -0.000000 22 H 0.006868 0.000004 0.000000 -0.000000 -0.000000 -0.000000 23 H -0.003303 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.043055 0.000034 0.000004 0.000000 0.000000 -0.000000 25 H 0.566243 0.000044 0.000030 -0.000000 0.000000 0.000000 26 H 0.000044 0.564306 0.007480 0.000032 0.007398 0.000075 27 H 0.000030 0.007480 0.541849 -0.002352 0.006395 0.000039 28 H -0.000000 0.000032 -0.002352 0.572760 -0.035368 0.008190 29 H 0.000000 0.007398 0.006395 -0.035368 0.576542 -0.005860 30 H 0.000000 0.000075 0.000039 0.008190 -0.005860 0.571572 31 H -0.000000 0.000048 0.003314 -0.007007 0.007973 -0.035292 31 1 C 0.484292 2 C -0.099746 3 C -0.001417 4 C 0.001103 5 C 0.001554 6 C -0.004418 7 C 0.020932 8 H -0.000059 9 H 0.000025 10 H -0.000004 11 H -0.000034 12 H 0.002817 13 C -0.057321 14 C -0.015769 15 C 0.002772 16 C -0.000780 17 O -0.000053 18 O -0.000012 19 C -0.000003 20 C 0.000001 21 H -0.000000 22 H -0.000000 23 H 0.000000 24 H 0.000000 25 H -0.000000 26 H 0.000048 27 H 0.003314 28 H -0.007007 29 H 0.007973 30 H -0.035292 31 H 0.575130 Mulliken charges: 1 1 C -0.691776 2 C 0.992972 3 C -0.287477 4 C -0.162249 5 C -0.034630 6 C -0.191431 7 C -0.267314 8 H 0.080160 9 H 0.084025 10 H 0.082733 11 H 0.084171 12 H 0.079805 13 C -0.411904 14 C 0.252413 15 C -0.163903 16 C 0.458640 17 O -0.475668 18 O -0.428674 19 C 0.162945 20 C -0.487553 21 H 0.123388 22 H 0.123206 23 H 0.126689 24 H 0.127973 25 H 0.128127 26 H 0.089371 27 H 0.122373 28 H 0.131084 29 H 0.107307 30 H 0.123245 31 H 0.121953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.446579 2 C 0.992972 3 C -0.207672 4 C -0.078078 5 C 0.048103 6 C -0.107405 7 C -0.187154 13 C -0.173513 14 C 0.374786 15 C -0.074531 16 C 0.458640 17 O -0.475668 18 O -0.428674 19 C 0.419045 20 C -0.114270 Electronic spatial extent (au): = 7078.3895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5038 Y= 1.5324 Z= -0.5644 Tot= 1.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3845 YY= -90.5658 ZZ= -93.4425 XY= 6.9999 XZ= 0.7746 YZ= 2.8834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4131 YY= -2.7682 ZZ= -5.6450 XY= 6.9999 XZ= 0.7746 YZ= 2.8834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 98.1580 YYY= 6.1409 ZZZ= 1.8018 XYY= -19.1454 XXY= 28.6207 XXZ= -20.0080 XZZ= 27.1657 YZZ= -0.8051 YYZ= -1.4704 XYZ= 0.5907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7862.2320 YYYY= -606.7335 ZZZZ= -223.5224 XXXY= 55.3952 XXXZ= 133.8753 YYYX= 14.2405 YYYZ= 10.7624 ZZZX= 2.1140 ZZZY= -3.2655 XXYY= -1579.9616 XXZZ= -1577.4847 YYZZ= -142.2446 XXYZ= 50.7391 YYXZ= -8.8722 ZZXY= 8.6063 N-N= 8.692167487033D+02 E-N=-3.264968184968D+03 KE= 6.529091586337D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C13H16O2\ESSELMAN\23-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C13H16O2 trans product\\0,1 \C,0.1127561846,0.1571306145,0.073643628\C,0.0975286246,0.0573919599,1 .5805649972\C,1.2463208521,-0.3085048912,2.2857452745\C,1.2266231786,- 0.4333976804,3.6707559746\C,0.0523385821,-0.192769055,4.3770026856\C,- 1.0982830829,0.175752595,3.6878638758\C,-1.0729993614,0.2992979895,2.3 024389259\H,-1.9738942942,0.594334222,1.7744357468\H,-2.0162860343,0.3 721374371,4.2294633445\H,0.0357992288,-0.2863198878,5.4562855553\H,2.1 303363099,-0.7137958375,4.1992488821\H,2.1693787256,-0.4910565706,1.74 50773488\C,-0.191520213,-1.1941804292,-0.6165623297\C,-0.1234903344,-1 .1010079699,-2.1063744909\C,-1.1239002465,-1.3748737409,-2.9426220072\ C,-0.9563401909,-1.2467185351,-4.4066617448\O,0.0502633111,-0.89560225 72,-4.9788180832\O,-2.0999050355,-1.5793627743,-5.0487878016\C,-2.0649 267463,-1.495240404,-6.4918976353\C,-3.426096037,-1.9050274029,-7.0103 837545\H,-3.6667662587,-2.9278424152,-6.714865622\H,-4.2063280888,-1.2 432553027,-6.6299587605\H,-3.4345342697,-1.8527190967,-8.1014555465\H, -1.80883391,-0.4725961734,-6.7745500596\H,-1.27190261,-2.1490379491,-6 .8591995153\H,-2.093819264,-1.7040711945,-2.5874568475\H,0.8185558857, -0.7742509137,-2.5415628193\H,0.5455442639,-1.9289846741,-0.2714262527 \H,-1.1724872642,-1.5575732752,-0.2998975049\H,-0.6229242944,0.8950270 669,-0.2568870139\H,1.0898764623,0.5154939771,-0.263429702\\Version=ES 64L-G16RevC.01\State=1-A\HF=-655.6715873\RMSD=6.412e-09\RMSF=9.468e-06 \Dipole=-0.5385927,-0.1735824,0.3631222\Quadrupole=0.7631099,-4.056527 9,3.2934181,-1.1260665,6.7729217,1.1898143\PG=C01 [X(C13H16O2)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 3 hours 8 minutes 37.7 seconds. Elapsed time: 0 days 3 hours 9 minutes 20.0 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 16:51:29 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" ---------------------- C13H16O2 trans product ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1127561846,0.1571306145,0.073643628 C,0,0.0975286246,0.0573919599,1.5805649972 C,0,1.2463208521,-0.3085048912,2.2857452745 C,0,1.2266231786,-0.4333976804,3.6707559746 C,0,0.0523385821,-0.192769055,4.3770026856 C,0,-1.0982830829,0.175752595,3.6878638758 C,0,-1.0729993614,0.2992979895,2.3024389259 H,0,-1.9738942942,0.594334222,1.7744357468 H,0,-2.0162860343,0.3721374371,4.2294633445 H,0,0.0357992288,-0.2863198878,5.4562855553 H,0,2.1303363099,-0.7137958375,4.1992488821 H,0,2.1693787256,-0.4910565706,1.7450773488 C,0,-0.191520213,-1.1941804292,-0.6165623297 C,0,-0.1234903344,-1.1010079699,-2.1063744909 C,0,-1.1239002465,-1.3748737409,-2.9426220072 C,0,-0.9563401909,-1.2467185351,-4.4066617448 O,0,0.0502633111,-0.8956022572,-4.9788180832 O,0,-2.0999050355,-1.5793627743,-5.0487878016 C,0,-2.0649267463,-1.495240404,-6.4918976353 C,0,-3.426096037,-1.9050274029,-7.0103837545 H,0,-3.6667662587,-2.9278424152,-6.714865622 H,0,-4.2063280888,-1.2432553027,-6.6299587605 H,0,-3.4345342697,-1.8527190967,-8.1014555465 H,0,-1.80883391,-0.4725961734,-6.7745500596 H,0,-1.27190261,-2.1490379491,-6.8591995153 H,0,-2.093819264,-1.7040711945,-2.5874568475 H,0,0.8185558857,-0.7742509137,-2.5415628193 H,0,0.5455442639,-1.9289846741,-0.2714262527 H,0,-1.1724872642,-1.5575732752,-0.2998975049 H,0,-0.6229242944,0.8950270669,-0.2568870139 H,0,1.0898764623,0.5154939771,-0.263429702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5476 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3967 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3913 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3909 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4943 calculate D2E/DX2 analytically ! ! R17 R(13,28) 1.0965 calculate D2E/DX2 analytically ! ! R18 R(13,29) 1.093 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3323 calculate D2E/DX2 analytically ! ! R20 R(14,27) 1.0879 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4792 calculate D2E/DX2 analytically ! ! R22 R(15,26) 1.0841 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.2099 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.353 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.446 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.5131 calculate D2E/DX2 analytically ! ! R27 R(19,24) 1.0915 calculate D2E/DX2 analytically ! ! R28 R(19,25) 1.0914 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.0915 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.0915 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.6653 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.8454 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.759 calculate D2E/DX2 analytically ! ! A4 A(13,1,30) 108.7984 calculate D2E/DX2 analytically ! ! A5 A(13,1,31) 108.9187 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.6675 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8475 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.8527 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2844 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9748 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.4797 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.544 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.129 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8039 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0664 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5076 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.24 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2515 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1265 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0733 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7995 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9773 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4408 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5806 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 112.4119 calculate D2E/DX2 analytically ! ! A26 A(1,13,28) 108.2161 calculate D2E/DX2 analytically ! ! A27 A(1,13,29) 109.7282 calculate D2E/DX2 analytically ! ! A28 A(14,13,28) 108.9657 calculate D2E/DX2 analytically ! ! A29 A(14,13,29) 110.5149 calculate D2E/DX2 analytically ! ! A30 A(28,13,29) 106.8163 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 125.3646 calculate D2E/DX2 analytically ! ! A32 A(13,14,27) 117.1916 calculate D2E/DX2 analytically ! ! A33 A(15,14,27) 117.4415 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 121.2229 calculate D2E/DX2 analytically ! ! A35 A(14,15,26) 121.9094 calculate D2E/DX2 analytically ! ! A36 A(16,15,26) 116.8673 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 125.9758 calculate D2E/DX2 analytically ! ! A38 A(15,16,18) 110.6517 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 123.3725 calculate D2E/DX2 analytically ! ! A40 A(16,18,19) 116.0331 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 107.7259 calculate D2E/DX2 analytically ! ! A42 A(18,19,24) 108.5806 calculate D2E/DX2 analytically ! ! A43 A(18,19,25) 108.5775 calculate D2E/DX2 analytically ! ! A44 A(20,19,24) 112.0912 calculate D2E/DX2 analytically ! ! A45 A(20,19,25) 112.0907 calculate D2E/DX2 analytically ! ! A46 A(24,19,25) 107.6754 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 111.0605 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 111.0637 calculate D2E/DX2 analytically ! ! A49 A(19,20,23) 109.6478 calculate D2E/DX2 analytically ! ! A50 A(21,20,22) 108.4304 calculate D2E/DX2 analytically ! ! A51 A(21,20,23) 108.2758 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 108.274 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 87.1458 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -91.4033 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -151.3894 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,7) 30.0615 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) -34.4114 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,7) 147.0395 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -177.8058 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,28) -57.4195 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,29) 58.7849 calculate D2E/DX2 analytically ! ! D10 D(30,1,13,14) 60.1364 calculate D2E/DX2 analytically ! ! D11 D(30,1,13,28) -179.4773 calculate D2E/DX2 analytically ! ! D12 D(30,1,13,29) -63.2729 calculate D2E/DX2 analytically ! ! D13 D(31,1,13,14) -55.7729 calculate D2E/DX2 analytically ! ! D14 D(31,1,13,28) 64.6134 calculate D2E/DX2 analytically ! ! D15 D(31,1,13,29) -179.1822 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -178.3917 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 2.0461 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.1939 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) -179.3683 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 178.3878 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -2.0203 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.1976 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.3943 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.0272 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -179.7079 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) 179.5347 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -0.146 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1397 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.7958 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 179.5402 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) -0.116 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.1359 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.5728 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 179.792 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) 0.0833 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) 0.0348 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -179.5566 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) 179.7443 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) 0.1529 calculate D2E/DX2 analytically ! ! D40 D(1,13,14,15) -120.8311 calculate D2E/DX2 analytically ! ! D41 D(1,13,14,27) 58.6081 calculate D2E/DX2 analytically ! ! D42 D(28,13,14,15) 119.2164 calculate D2E/DX2 analytically ! ! D43 D(28,13,14,27) -61.3444 calculate D2E/DX2 analytically ! ! D44 D(29,13,14,15) 2.1376 calculate D2E/DX2 analytically ! ! D45 D(29,13,14,27) -178.4232 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 179.7855 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,26) -0.4439 calculate D2E/DX2 analytically ! ! D48 D(27,14,15,16) 0.3476 calculate D2E/DX2 analytically ! ! D49 D(27,14,15,26) -179.8819 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) -0.1696 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,18) 179.8495 calculate D2E/DX2 analytically ! ! D52 D(26,15,16,17) -179.9512 calculate D2E/DX2 analytically ! ! D53 D(26,15,16,18) 0.0678 calculate D2E/DX2 analytically ! ! D54 D(15,16,18,19) -179.9746 calculate D2E/DX2 analytically ! ! D55 D(17,16,18,19) 0.0439 calculate D2E/DX2 analytically ! ! D56 D(16,18,19,20) 179.9464 calculate D2E/DX2 analytically ! ! D57 D(16,18,19,24) -58.4535 calculate D2E/DX2 analytically ! ! D58 D(16,18,19,25) 58.3486 calculate D2E/DX2 analytically ! ! D59 D(18,19,20,21) -60.3704 calculate D2E/DX2 analytically ! ! D60 D(18,19,20,22) 60.3833 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,23) -179.9937 calculate D2E/DX2 analytically ! ! D62 D(24,19,20,21) -179.7608 calculate D2E/DX2 analytically ! ! D63 D(24,19,20,22) -59.0071 calculate D2E/DX2 analytically ! ! D64 D(24,19,20,23) 60.6159 calculate D2E/DX2 analytically ! ! D65 D(25,19,20,21) 59.0159 calculate D2E/DX2 analytically ! ! D66 D(25,19,20,22) 179.7697 calculate D2E/DX2 analytically ! ! D67 D(25,19,20,23) -60.6073 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112756 0.157131 0.073644 2 6 0 0.097529 0.057392 1.580565 3 6 0 1.246321 -0.308505 2.285745 4 6 0 1.226623 -0.433398 3.670756 5 6 0 0.052339 -0.192769 4.377003 6 6 0 -1.098283 0.175753 3.687864 7 6 0 -1.072999 0.299298 2.302439 8 1 0 -1.973894 0.594334 1.774436 9 1 0 -2.016286 0.372137 4.229463 10 1 0 0.035799 -0.286320 5.456286 11 1 0 2.130336 -0.713796 4.199249 12 1 0 2.169379 -0.491057 1.745077 13 6 0 -0.191520 -1.194180 -0.616562 14 6 0 -0.123490 -1.101008 -2.106374 15 6 0 -1.123900 -1.374874 -2.942622 16 6 0 -0.956340 -1.246719 -4.406662 17 8 0 0.050263 -0.895602 -4.978818 18 8 0 -2.099905 -1.579363 -5.048788 19 6 0 -2.064927 -1.495240 -6.491898 20 6 0 -3.426096 -1.905027 -7.010384 21 1 0 -3.666766 -2.927842 -6.714866 22 1 0 -4.206328 -1.243255 -6.629959 23 1 0 -3.434534 -1.852719 -8.101456 24 1 0 -1.808834 -0.472596 -6.774550 25 1 0 -1.271903 -2.149038 -6.859200 26 1 0 -2.093819 -1.704071 -2.587457 27 1 0 0.818556 -0.774251 -2.541563 28 1 0 0.545544 -1.928985 -0.271426 29 1 0 -1.172487 -1.557573 -0.299898 30 1 0 -0.622924 0.895027 -0.256887 31 1 0 1.089876 0.515494 -0.263430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.528869 1.396740 0.000000 4 C 3.811645 2.425825 1.390770 0.000000 5 C 4.317983 2.807968 2.410881 1.391270 0.000000 6 C 3.811765 2.425837 2.774457 2.403445 1.390917 7 C 2.528588 1.396337 2.397697 2.774419 2.410877 8 H 2.727261 2.148647 3.383244 3.859479 3.390945 9 H 4.674386 3.403519 3.858227 3.387846 2.149441 10 H 5.401426 3.891421 3.393844 2.151234 1.083456 11 H 4.674373 3.403607 2.146448 1.083801 2.149684 12 H 2.728284 2.149517 1.085211 2.144843 3.390850 13 C 1.547582 2.545064 3.357856 4.579413 5.098822 14 C 2.528083 3.870951 4.668529 5.970238 6.549045 15 C 3.601974 4.899234 5.838743 7.081533 7.507184 16 C 4.815277 6.217574 7.107761 8.406634 8.903988 17 O 5.161349 6.628419 7.385737 8.741429 9.382183 18 O 5.843850 7.173284 8.161353 9.402631 9.767309 19 C 7.111889 8.500090 9.456200 10.735052 11.149540 20 C 8.182873 9.490596 10.526081 11.743093 12.029294 21 H 8.359767 9.586225 10.583494 11.748560 12.014238 22 H 8.096533 9.360960 10.492613 11.673798 11.848754 23 H 9.135371 10.481675 11.497345 12.740715 13.062375 24 H 7.140506 8.586213 9.562941 10.877498 11.309261 25 H 7.436397 8.830249 9.662247 10.957464 11.481848 26 H 3.926131 5.027640 6.070605 7.197581 7.442696 27 H 2.864425 4.266550 4.868553 6.235030 6.985110 28 H 2.158299 2.752505 3.107438 4.271001 4.986541 29 H 2.175223 2.785174 3.754511 4.773425 5.023573 30 H 1.093146 2.144042 3.377506 4.540035 4.807516 31 H 1.093987 2.143578 2.683606 4.049310 4.807466 6 7 8 9 10 6 C 0.000000 7 C 1.391152 0.000000 8 H 2.145487 1.085102 0.000000 9 H 1.083802 2.146746 2.465427 0.000000 10 H 2.151039 3.393985 4.286075 2.479861 0.000000 11 H 3.387742 3.858187 4.943241 4.286565 2.479912 12 H 3.859620 3.383538 4.283182 4.943386 4.285691 13 C 4.607279 3.395298 3.477429 5.409906 6.144540 14 C 6.012781 4.722294 4.621566 6.774635 7.608082 15 C 6.809438 5.506006 5.181786 7.435537 8.548187 16 C 8.219788 6.885914 6.529231 8.850245 9.959138 17 O 8.807857 7.463659 7.205801 9.522092 10.452886 18 O 8.967316 7.656660 7.162208 9.481629 10.797674 19 C 10.361185 9.030207 8.526833 10.882879 12.191539 20 C 11.144544 9.855191 9.248176 11.554532 13.039278 21 H 11.155545 9.922391 9.345576 11.549558 12.993212 22 H 10.868808 9.590878 8.887876 11.195214 12.844792 23 H 12.188553 10.883430 10.278851 12.610035 14.082229 24 H 10.506538 9.139420 8.616887 11.038339 12.370558 25 H 10.801636 9.485227 9.086173 11.396003 12.524016 26 H 6.626046 5.382067 4.931851 7.126504 8.440799 27 H 6.586542 5.309881 5.319647 7.429491 8.050861 28 H 4.775779 3.769577 4.110993 5.667111 5.980374 29 H 4.348812 3.198441 3.094482 4.995087 6.017448 30 H 4.037868 2.666010 2.458009 4.726755 5.871102 31 H 4.529480 3.362805 3.680462 5.463962 5.871041 11 12 13 14 15 11 H 0.000000 12 H 2.464568 0.000000 13 C 5.367851 3.412560 0.000000 14 C 6.707500 4.523601 1.494272 0.000000 15 C 7.876128 5.796667 2.512476 1.332341 0.000000 16 C 9.158235 6.941544 3.866854 2.450753 1.479159 17 O 9.412580 7.061521 4.379142 2.885015 2.398845 18 O 10.206387 8.097395 4.840963 3.576707 2.330308 19 C 11.511364 9.315873 6.174128 4.812214 3.673878 20 C 12.567770 10.486503 7.200607 5.966821 4.704025 21 H 12.554931 10.562630 7.229953 6.093465 4.807047 22 H 12.558080 10.552567 7.230631 6.095294 4.807820 23 H 13.548884 11.411055 8.183791 6.889781 5.672824 24 H 11.661882 9.402689 6.407589 5.002714 3.995862 25 H 11.658663 9.414080 6.406988 5.000656 3.995099 26 H 8.055030 6.198154 2.786244 2.115968 1.084092 27 H 6.867530 4.503355 2.214096 1.087938 2.072374 28 H 4.896446 2.961547 1.096504 2.121365 3.198339 29 H 5.644725 4.060474 1.092990 2.138272 2.649478 30 H 5.479590 3.704868 2.163392 2.766621 3.551985 31 H 4.744387 2.492503 2.165564 2.735285 3.956307 16 17 18 19 20 16 C 0.000000 17 O 1.209916 0.000000 18 O 1.353041 2.257354 0.000000 19 C 2.374644 2.668896 1.445983 0.000000 20 C 3.648621 4.151057 2.390125 1.513121 0.000000 21 H 3.937054 4.578228 2.655046 2.160545 1.091514 22 H 3.937700 4.578832 2.655200 2.160592 1.091525 23 H 4.490009 4.776060 3.342864 2.143430 1.092358 24 H 2.633041 2.619128 2.070727 1.091456 2.173250 25 H 2.632243 2.618217 2.070678 1.091444 2.173234 26 H 2.193749 3.311996 2.464496 3.910128 4.623595 27 H 2.617647 2.558361 3.930877 4.943627 6.266266 28 H 4.452114 4.844865 5.472095 6.759952 7.822279 29 H 4.124180 4.881150 4.838650 6.256293 7.087320 30 H 4.681759 5.094720 5.591636 6.831406 7.829929 31 H 4.945581 5.030594 6.120685 7.265649 8.471973 21 22 23 24 25 21 H 0.000000 22 H 1.770923 0.000000 23 H 1.769874 1.769863 0.000000 24 H 3.079563 2.522459 2.511637 0.000000 25 H 2.522447 3.079585 2.511569 1.762361 0.000000 26 H 4.583370 4.584416 5.676601 4.373728 4.372794 27 H 6.494038 6.494952 7.082674 4.991228 4.990195 28 H 7.762679 7.967525 8.783860 7.067870 6.837419 29 H 7.017897 7.026568 8.128239 6.595698 6.586665 30 H 8.098444 7.617682 8.774538 6.764370 7.299180 31 H 8.723717 8.466149 9.354858 7.195383 7.495459 26 27 28 29 30 26 H 0.000000 27 H 3.057548 0.000000 28 H 3.518639 2.561536 0.000000 29 H 2.470474 3.098856 1.757950 0.000000 30 H 3.788192 3.175547 3.056235 2.513786 0.000000 31 H 4.523659 2.631909 2.504364 3.068750 1.754359 31 31 H 0.000000 Stoichiometry C13H16O2 Framework group C1[X(C13H16O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601072 -0.452998 0.702905 2 6 0 -3.030239 -0.095400 0.370345 3 6 0 -3.916174 -1.060941 -0.113116 4 6 0 -5.223301 -0.727568 -0.451527 5 6 0 -5.668485 0.583029 -0.310892 6 6 0 -4.797947 1.554093 0.172689 7 6 0 -3.491501 1.215155 0.509773 8 1 0 -2.822016 1.978278 0.893018 9 1 0 -5.137142 2.576459 0.292436 10 1 0 -6.687382 0.844067 -0.570862 11 1 0 -5.896156 -1.492950 -0.820420 12 1 0 -3.581164 -2.087662 -0.219399 13 6 0 -0.660064 -0.349395 -0.521342 14 6 0 0.741512 -0.754619 -0.198498 15 6 0 1.817556 0.020257 -0.328224 16 6 0 3.166068 -0.475022 0.024092 17 8 0 3.430063 -1.576702 0.448950 18 8 0 4.097583 0.482144 -0.192315 19 6 0 5.463286 0.119553 0.114688 20 6 0 6.337967 1.314833 -0.194781 21 1 0 6.266648 1.590766 -1.248431 22 1 0 6.050381 2.178025 0.408230 23 1 0 7.380284 1.074352 0.026553 24 1 0 5.518716 -0.168443 1.166003 25 1 0 5.734090 -0.752877 -0.482624 26 1 0 1.750251 1.037073 -0.698104 27 1 0 0.892506 -1.762713 0.181709 28 1 0 -1.048504 -1.006173 -1.308791 29 1 0 -0.682573 0.668481 -0.918896 30 1 0 -1.227460 0.205858 1.491124 31 1 0 -1.557293 -1.471935 1.098704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3019174 0.1532562 0.1467020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 531 symmetry adapted cartesian basis functions of A symmetry. There are 501 symmetry adapted basis functions of A symmetry. 501 basis functions, 758 primitive gaussians, 531 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2167487033 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 501 RedAO= T EigKep= 1.64D-06 NBF= 501 NBsUse= 501 1.00D-06 EigRej= -1.00D+00 NBFU= 501 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199699/Gau-1699265.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.671587275 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 501 NBasis= 501 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 501 NOA= 55 NOB= 55 NVA= 446 NVB= 446 **** Warning!!: The largest alpha MO coefficient is 0.15443779D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.56D-14 1.04D-09 XBig12= 2.07D+02 6.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.56D-14 1.04D-09 XBig12= 4.74D+01 1.92D+00. 93 vectors produced by pass 2 Test12= 2.56D-14 1.04D-09 XBig12= 6.31D-01 9.62D-02. 93 vectors produced by pass 3 Test12= 2.56D-14 1.04D-09 XBig12= 2.43D-03 4.09D-03. 93 vectors produced by pass 4 Test12= 2.56D-14 1.04D-09 XBig12= 6.91D-06 2.07D-04. 79 vectors produced by pass 5 Test12= 2.56D-14 1.04D-09 XBig12= 9.26D-09 7.29D-06. 25 vectors produced by pass 6 Test12= 2.56D-14 1.04D-09 XBig12= 1.09D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 2.56D-14 1.04D-09 XBig12= 1.37D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-15 Solved reduced A of dimension 572 with 96 vectors. Isotropic polarizability for W= 0.000000 168.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16667 -19.10540 -10.29782 -10.22819 -10.19477 Alpha occ. eigenvalues -- -10.18708 -10.18662 -10.18421 -10.18237 -10.17856 Alpha occ. eigenvalues -- -10.17847 -10.17704 -10.17699 -10.17657 -10.17024 Alpha occ. eigenvalues -- -1.10441 -1.01740 -0.86861 -0.82816 -0.79269 Alpha occ. eigenvalues -- -0.77477 -0.75370 -0.73345 -0.67553 -0.64148 Alpha occ. eigenvalues -- -0.61455 -0.59327 -0.58574 -0.55593 -0.52258 Alpha occ. eigenvalues -- -0.51998 -0.49628 -0.48348 -0.47403 -0.46543 Alpha occ. eigenvalues -- -0.44551 -0.43955 -0.42882 -0.42752 -0.41803 Alpha occ. eigenvalues -- -0.40735 -0.40490 -0.39624 -0.37706 -0.36933 Alpha occ. eigenvalues -- -0.36566 -0.36099 -0.35759 -0.34592 -0.34469 Alpha occ. eigenvalues -- -0.30666 -0.28069 -0.27921 -0.26189 -0.25329 Alpha virt. eigenvalues -- -0.05144 -0.01983 -0.01880 -0.00164 0.00614 Alpha virt. eigenvalues -- 0.01380 0.01570 0.02072 0.03091 0.03380 Alpha virt. eigenvalues -- 0.03805 0.04129 0.04317 0.04839 0.05528 Alpha virt. eigenvalues -- 0.06155 0.06375 0.06684 0.07174 0.07351 Alpha virt. eigenvalues -- 0.08116 0.08262 0.08989 0.09415 0.10012 Alpha virt. eigenvalues -- 0.10224 0.10381 0.11134 0.11700 0.12366 Alpha virt. eigenvalues -- 0.12697 0.13041 0.13518 0.13621 0.13863 Alpha virt. eigenvalues -- 0.14486 0.14894 0.15143 0.16030 0.16174 Alpha virt. eigenvalues -- 0.16369 0.16790 0.17378 0.17628 0.17968 Alpha virt. eigenvalues -- 0.18465 0.18784 0.19149 0.19175 0.19891 Alpha virt. eigenvalues -- 0.20079 0.20216 0.20458 0.20729 0.21075 Alpha virt. eigenvalues -- 0.21646 0.22437 0.22651 0.22833 0.22976 Alpha virt. eigenvalues -- 0.23412 0.23662 0.23770 0.24160 0.24409 Alpha virt. eigenvalues -- 0.24530 0.25195 0.25504 0.25863 0.26643 Alpha virt. eigenvalues -- 0.27389 0.27500 0.28105 0.28736 0.29296 Alpha virt. eigenvalues -- 0.29572 0.30038 0.30806 0.31593 0.32271 Alpha virt. eigenvalues -- 0.32557 0.32886 0.33248 0.33688 0.34306 Alpha virt. eigenvalues -- 0.34626 0.35454 0.36483 0.37157 0.38588 Alpha virt. eigenvalues -- 0.39671 0.39843 0.41574 0.43222 0.44365 Alpha virt. eigenvalues -- 0.45984 0.46961 0.47583 0.48115 0.48876 Alpha virt. eigenvalues -- 0.49356 0.49532 0.50166 0.51295 0.51888 Alpha virt. eigenvalues -- 0.52160 0.52843 0.53023 0.53174 0.53787 Alpha virt. eigenvalues -- 0.54366 0.55008 0.55612 0.55676 0.57069 Alpha virt. eigenvalues -- 0.57770 0.57996 0.58188 0.59155 0.60451 Alpha virt. eigenvalues -- 0.61080 0.61244 0.62343 0.62466 0.63712 Alpha virt. eigenvalues -- 0.63929 0.64117 0.64745 0.64901 0.65552 Alpha virt. eigenvalues -- 0.65886 0.66718 0.66909 0.67829 0.68154 Alpha virt. eigenvalues -- 0.69037 0.69935 0.70150 0.70484 0.70657 Alpha virt. eigenvalues -- 0.71899 0.72147 0.73071 0.74118 0.74162 Alpha virt. eigenvalues -- 0.74856 0.75647 0.76620 0.76900 0.77775 Alpha virt. eigenvalues -- 0.78820 0.79278 0.79717 0.80495 0.80988 Alpha virt. eigenvalues -- 0.81142 0.81973 0.82472 0.82997 0.83608 Alpha virt. eigenvalues -- 0.84453 0.84679 0.84878 0.86515 0.87295 Alpha virt. eigenvalues -- 0.89361 0.90622 0.91386 0.91783 0.92333 Alpha virt. eigenvalues -- 0.93082 0.93691 0.94802 0.97677 0.98235 Alpha virt. eigenvalues -- 1.00541 1.01401 1.02258 1.04655 1.06766 Alpha virt. eigenvalues -- 1.07689 1.08497 1.09330 1.10206 1.11587 Alpha virt. eigenvalues -- 1.12310 1.13399 1.13733 1.15318 1.16256 Alpha virt. eigenvalues -- 1.16894 1.18830 1.18969 1.19884 1.20358 Alpha virt. eigenvalues -- 1.22247 1.22684 1.23033 1.23163 1.24663 Alpha virt. eigenvalues -- 1.26710 1.27328 1.28054 1.29120 1.30958 Alpha virt. eigenvalues -- 1.31790 1.32601 1.33431 1.33987 1.34923 Alpha virt. eigenvalues -- 1.36110 1.36766 1.38594 1.39502 1.39529 Alpha virt. eigenvalues -- 1.42261 1.44146 1.45118 1.46258 1.46740 Alpha virt. eigenvalues -- 1.49798 1.50132 1.52028 1.52941 1.54928 Alpha virt. eigenvalues -- 1.55499 1.56463 1.56786 1.58158 1.58979 Alpha virt. eigenvalues -- 1.60418 1.62469 1.63488 1.64150 1.66307 Alpha virt. eigenvalues -- 1.68257 1.69376 1.71661 1.73979 1.74544 Alpha virt. eigenvalues -- 1.76040 1.76853 1.77545 1.78545 1.78809 Alpha virt. eigenvalues -- 1.78907 1.79547 1.83601 1.89842 1.90476 Alpha virt. eigenvalues -- 1.92451 1.94754 1.99343 1.99756 2.01158 Alpha virt. eigenvalues -- 2.01190 2.05493 2.07287 2.10182 2.12028 Alpha virt. eigenvalues -- 2.13543 2.16853 2.16914 2.18547 2.18877 Alpha virt. eigenvalues -- 2.21431 2.22778 2.23807 2.27007 2.28451 Alpha virt. eigenvalues -- 2.29612 2.31086 2.33198 2.33390 2.34420 Alpha virt. eigenvalues -- 2.36082 2.38310 2.38729 2.39144 2.39884 Alpha virt. eigenvalues -- 2.41470 2.46561 2.47660 2.49105 2.49729 Alpha virt. eigenvalues -- 2.54550 2.59411 2.59921 2.65298 2.65906 Alpha virt. eigenvalues -- 2.66289 2.66519 2.66873 2.67368 2.68955 Alpha virt. eigenvalues -- 2.71238 2.73140 2.74012 2.74225 2.75657 Alpha virt. eigenvalues -- 2.76530 2.76694 2.78700 2.79515 2.80512 Alpha virt. eigenvalues -- 2.82664 2.83963 2.84076 2.85157 2.85838 Alpha virt. eigenvalues -- 2.87815 2.90346 2.91608 2.92306 2.93219 Alpha virt. eigenvalues -- 2.96760 2.99035 3.00186 3.01105 3.06707 Alpha virt. eigenvalues -- 3.09546 3.11197 3.12000 3.14633 3.15762 Alpha virt. eigenvalues -- 3.17075 3.17201 3.18266 3.20313 3.22389 Alpha virt. eigenvalues -- 3.23423 3.23894 3.25693 3.26241 3.28101 Alpha virt. eigenvalues -- 3.29369 3.30253 3.30564 3.31494 3.31718 Alpha virt. eigenvalues -- 3.34463 3.35162 3.35388 3.37385 3.38466 Alpha virt. eigenvalues -- 3.39294 3.40148 3.40773 3.42187 3.42575 Alpha virt. eigenvalues -- 3.43709 3.44644 3.46731 3.47380 3.48232 Alpha virt. eigenvalues -- 3.49081 3.50166 3.52983 3.54336 3.55359 Alpha virt. eigenvalues -- 3.55586 3.55874 3.56398 3.57290 3.58372 Alpha virt. eigenvalues -- 3.60288 3.60693 3.62279 3.63543 3.65168 Alpha virt. eigenvalues -- 3.66109 3.67012 3.67301 3.69394 3.71937 Alpha virt. eigenvalues -- 3.72526 3.72798 3.74097 3.75515 3.75600 Alpha virt. eigenvalues -- 3.79145 3.80990 3.82242 3.84716 3.86958 Alpha virt. eigenvalues -- 3.87651 3.90188 3.90460 3.92148 3.94420 Alpha virt. eigenvalues -- 3.95499 3.97073 3.99291 4.00508 4.02908 Alpha virt. eigenvalues -- 4.09229 4.12142 4.13642 4.20370 4.22701 Alpha virt. eigenvalues -- 4.23028 4.23669 4.26153 4.32293 4.40505 Alpha virt. eigenvalues -- 4.42112 4.49558 4.50971 4.53930 4.58479 Alpha virt. eigenvalues -- 4.67163 4.82823 4.89124 4.91767 5.01231 Alpha virt. eigenvalues -- 5.07613 5.29926 5.31054 5.43309 5.83260 Alpha virt. eigenvalues -- 6.11588 6.78055 6.90514 6.94837 7.00870 Alpha virt. eigenvalues -- 7.05567 7.12412 7.23508 7.28053 7.45897 Alpha virt. eigenvalues -- 7.51667 23.65448 23.79710 23.91254 23.92610 Alpha virt. eigenvalues -- 24.00154 24.00365 24.01441 24.05801 24.09132 Alpha virt. eigenvalues -- 24.09425 24.11799 24.18790 24.23954 50.00880 Alpha virt. eigenvalues -- 50.04162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.241215 -2.206386 0.271435 -0.375261 0.087337 -0.389679 2 C -2.206386 7.222133 -0.060585 0.549067 -0.433093 0.628127 3 C 0.271435 -0.060585 5.980673 -0.086719 0.175171 -0.385029 4 C -0.375261 0.549067 -0.086719 5.625258 0.255068 0.425615 5 C 0.087337 -0.433093 0.175171 0.255068 5.073016 0.246271 6 C -0.389679 0.628127 -0.385029 0.425615 0.246271 5.605186 7 C 0.645413 -0.725736 -0.024632 -0.533171 0.266721 -0.258060 8 H -0.016186 -0.038692 0.038145 -0.011048 0.026642 -0.057555 9 H -0.001071 0.023640 -0.012265 0.026349 -0.067688 0.424355 10 H 0.001539 -0.007756 0.034836 -0.083762 0.437560 -0.082557 11 H -0.000813 0.024835 -0.063103 0.427061 -0.067955 0.027076 12 H -0.008764 -0.038665 0.392342 -0.069437 0.026176 -0.011357 13 C -1.149444 0.484711 0.014499 0.025832 0.012979 0.005322 14 C 0.746395 -0.299377 -0.005788 0.003011 -0.007850 0.014673 15 C -0.127959 0.169689 -0.007283 -0.001029 -0.000943 0.006017 16 C 0.083842 -0.043044 -0.015191 -0.001142 -0.000064 0.000745 17 O 0.001562 -0.003292 -0.000123 0.000010 -0.000003 -0.000000 18 O 0.002413 -0.000146 -0.000153 -0.000002 -0.000000 0.000020 19 C 0.001048 -0.000701 -0.000185 -0.000004 -0.000001 0.000006 20 C 0.000114 0.000249 -0.000026 -0.000000 0.000000 0.000009 21 H 0.000002 -0.000001 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000003 0.000002 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000028 -0.000008 0.000000 -0.000000 0.000000 0.000000 25 H 0.000070 0.000021 -0.000001 -0.000000 -0.000000 0.000000 26 H 0.004172 0.000577 -0.000313 -0.000067 0.000012 0.000140 27 H 0.017568 -0.006993 0.001088 -0.000811 0.000053 0.000002 28 H -0.057527 -0.020286 0.000157 -0.010225 0.001347 -0.001037 29 H -0.071143 0.034138 0.017360 0.003054 0.000504 -0.003559 30 H 0.507619 -0.145657 0.024583 -0.006503 0.001815 0.001120 31 H 0.484292 -0.099746 -0.001417 0.001103 0.001554 -0.004418 7 8 9 10 11 12 1 C 0.645413 -0.016186 -0.001071 0.001539 -0.000813 -0.008764 2 C -0.725736 -0.038692 0.023640 -0.007756 0.024835 -0.038665 3 C -0.024632 0.038145 -0.012265 0.034836 -0.063103 0.392342 4 C -0.533171 -0.011048 0.026349 -0.083762 0.427061 -0.069437 5 C 0.266721 0.026642 -0.067688 0.437560 -0.067955 0.026176 6 C -0.258060 -0.057555 0.424355 -0.082557 0.027076 -0.011357 7 C 6.431887 0.392954 -0.058409 0.037032 -0.012152 0.044004 8 H 0.392954 0.589454 -0.006364 -0.000446 0.000107 -0.000456 9 H -0.058409 -0.006364 0.593324 -0.005666 -0.000433 0.000107 10 H 0.037032 -0.000446 -0.005666 0.593042 -0.005642 -0.000452 11 H -0.012152 0.000107 -0.000433 -0.005642 0.593002 -0.006401 12 H 0.044004 -0.000456 0.000107 -0.000452 -0.006401 0.590388 13 C 0.077171 0.008251 0.000245 -0.000491 0.000561 0.004473 14 C -0.032534 -0.009502 -0.000170 0.000042 -0.000336 -0.005725 15 C -0.017964 0.000666 0.000017 -0.000004 0.000011 0.000464 16 C 0.010154 -0.000301 0.000000 0.000000 -0.000002 -0.000015 17 O 0.000037 0.000000 -0.000000 0.000000 0.000000 -0.000000 18 O 0.000236 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000189 -0.000001 0.000000 0.000000 -0.000000 0.000000 20 C 0.000044 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000132 0.000007 0.000000 0.000000 0.000000 0.000001 27 H -0.000228 0.000006 0.000000 -0.000000 0.000000 0.000048 28 H 0.015776 0.000113 -0.000001 0.000000 0.000022 0.000505 29 H -0.009504 0.000156 0.000017 -0.000000 -0.000001 0.000094 30 H -0.002977 0.003949 -0.000038 -0.000004 0.000025 0.000050 31 H 0.020932 -0.000059 0.000025 -0.000004 -0.000034 0.002817 13 14 15 16 17 18 1 C -1.149444 0.746395 -0.127959 0.083842 0.001562 0.002413 2 C 0.484711 -0.299377 0.169689 -0.043044 -0.003292 -0.000146 3 C 0.014499 -0.005788 -0.007283 -0.015191 -0.000123 -0.000153 4 C 0.025832 0.003011 -0.001029 -0.001142 0.000010 -0.000002 5 C 0.012979 -0.007850 -0.000943 -0.000064 -0.000003 -0.000000 6 C 0.005322 0.014673 0.006017 0.000745 -0.000000 0.000020 7 C 0.077171 -0.032534 -0.017964 0.010154 0.000037 0.000236 8 H 0.008251 -0.009502 0.000666 -0.000301 0.000000 0.000001 9 H 0.000245 -0.000170 0.000017 0.000000 -0.000000 -0.000000 10 H -0.000491 0.000042 -0.000004 0.000000 0.000000 -0.000000 11 H 0.000561 -0.000336 0.000011 -0.000002 0.000000 -0.000000 12 H 0.004473 -0.005725 0.000464 -0.000015 -0.000000 -0.000000 13 C 8.397214 -1.907387 0.059648 -0.365881 0.036816 -0.006988 14 C -1.907387 6.749907 0.229571 0.208251 -0.023642 0.027192 15 C 0.059648 0.229571 6.488422 -0.819567 0.140103 -0.113407 16 C -0.365881 0.208251 -0.819567 5.935791 0.236114 0.206288 17 O 0.036816 -0.023642 0.140103 0.236114 8.220263 -0.071032 18 O -0.006988 0.027192 -0.113407 0.206288 -0.071032 8.365165 19 C -0.010193 -0.017753 -0.219157 -0.014322 -0.074930 0.118331 20 C 0.002005 -0.000019 0.009572 0.063331 0.007417 -0.045223 21 H -0.000145 -0.000703 -0.001372 -0.004598 -0.000194 -0.001298 22 H -0.000037 -0.000849 0.000355 -0.006188 -0.000177 -0.001463 23 H 0.000014 0.000022 0.002284 0.004930 0.000440 0.011255 24 H -0.000891 -0.004253 0.006094 -0.016372 -0.000408 -0.036574 25 H -0.000065 -0.005378 0.012344 -0.022103 -0.000057 -0.036750 26 H -0.046408 -0.050830 0.345705 0.058203 0.002120 0.010830 27 H -0.101183 0.400604 -0.034534 0.039006 0.004547 -0.000036 28 H 0.516892 -0.110946 0.003407 -0.005714 0.000159 0.000066 29 H 0.461962 -0.125538 0.015640 0.012263 0.000000 -0.000051 30 H -0.050256 -0.007732 0.014337 -0.002275 -0.000007 0.000012 31 H -0.057321 -0.015769 0.002772 -0.000780 -0.000053 -0.000012 19 20 21 22 23 24 1 C 0.001048 0.000114 0.000002 0.000003 -0.000001 -0.000028 2 C -0.000701 0.000249 -0.000001 0.000002 0.000000 -0.000008 3 C -0.000185 -0.000026 0.000000 -0.000000 0.000000 0.000000 4 C -0.000004 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 6 C 0.000006 0.000009 -0.000000 0.000000 -0.000000 0.000000 7 C 0.000189 0.000044 0.000000 0.000000 -0.000000 0.000000 8 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C -0.010193 0.002005 -0.000145 -0.000037 0.000014 -0.000891 14 C -0.017753 -0.000019 -0.000703 -0.000849 0.000022 -0.004253 15 C -0.219157 0.009572 -0.001372 0.000355 0.002284 0.006094 16 C -0.014322 0.063331 -0.004598 -0.006188 0.004930 -0.016372 17 O -0.074930 0.007417 -0.000194 -0.000177 0.000440 -0.000408 18 O 0.118331 -0.045223 -0.001298 -0.001463 0.011255 -0.036574 19 C 5.215752 0.058607 -0.030160 -0.029013 -0.053415 0.440767 20 C 0.058607 5.221923 0.416613 0.415316 0.412466 -0.035941 21 H -0.030160 0.416613 0.558481 -0.032178 -0.027212 0.006898 22 H -0.029013 0.415316 -0.032178 0.558946 -0.027280 -0.007515 23 H -0.053415 0.412466 -0.027212 -0.027280 0.556410 -0.003298 24 H 0.440767 -0.035941 0.006898 -0.007515 -0.003298 0.566572 25 H 0.442061 -0.037577 -0.007521 0.006868 -0.003303 -0.043055 26 H 0.008195 -0.001262 -0.000004 0.000004 -0.000002 0.000034 27 H 0.001790 -0.000060 0.000000 0.000000 -0.000000 0.000004 28 H -0.000043 -0.000007 0.000000 -0.000000 -0.000000 0.000000 29 H 0.000219 0.000002 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000031 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000003 0.000001 -0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000070 0.004172 0.017568 -0.057527 -0.071143 0.507619 2 C 0.000021 0.000577 -0.006993 -0.020286 0.034138 -0.145657 3 C -0.000001 -0.000313 0.001088 0.000157 0.017360 0.024583 4 C -0.000000 -0.000067 -0.000811 -0.010225 0.003054 -0.006503 5 C -0.000000 0.000012 0.000053 0.001347 0.000504 0.001815 6 C 0.000000 0.000140 0.000002 -0.001037 -0.003559 0.001120 7 C 0.000001 0.000132 -0.000228 0.015776 -0.009504 -0.002977 8 H 0.000000 0.000007 0.000006 0.000113 0.000156 0.003949 9 H 0.000000 0.000000 0.000000 -0.000001 0.000017 -0.000038 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000004 11 H 0.000000 0.000000 0.000000 0.000022 -0.000001 0.000025 12 H 0.000000 0.000001 0.000048 0.000505 0.000094 0.000050 13 C -0.000065 -0.046408 -0.101183 0.516892 0.461962 -0.050256 14 C -0.005378 -0.050830 0.400604 -0.110946 -0.125538 -0.007732 15 C 0.012344 0.345705 -0.034534 0.003407 0.015640 0.014337 16 C -0.022103 0.058203 0.039006 -0.005714 0.012263 -0.002275 17 O -0.000057 0.002120 0.004547 0.000159 0.000000 -0.000007 18 O -0.036750 0.010830 -0.000036 0.000066 -0.000051 0.000012 19 C 0.442061 0.008195 0.001790 -0.000043 0.000219 -0.000031 20 C -0.037577 -0.001262 -0.000060 -0.000007 0.000002 0.000000 21 H -0.007521 -0.000004 0.000000 0.000000 0.000000 -0.000000 22 H 0.006868 0.000004 0.000000 -0.000000 -0.000000 -0.000000 23 H -0.003303 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.043055 0.000034 0.000004 0.000000 0.000000 -0.000000 25 H 0.566244 0.000044 0.000030 -0.000000 0.000000 0.000000 26 H 0.000044 0.564306 0.007480 0.000032 0.007398 0.000075 27 H 0.000030 0.007480 0.541849 -0.002352 0.006395 0.000039 28 H -0.000000 0.000032 -0.002352 0.572760 -0.035368 0.008190 29 H 0.000000 0.007398 0.006395 -0.035368 0.576542 -0.005860 30 H 0.000000 0.000075 0.000039 0.008190 -0.005860 0.571572 31 H -0.000000 0.000048 0.003314 -0.007007 0.007973 -0.035292 31 1 C 0.484292 2 C -0.099746 3 C -0.001417 4 C 0.001103 5 C 0.001554 6 C -0.004418 7 C 0.020932 8 H -0.000059 9 H 0.000025 10 H -0.000004 11 H -0.000034 12 H 0.002817 13 C -0.057321 14 C -0.015769 15 C 0.002772 16 C -0.000780 17 O -0.000053 18 O -0.000012 19 C -0.000003 20 C 0.000001 21 H -0.000000 22 H -0.000000 23 H 0.000000 24 H 0.000000 25 H -0.000000 26 H 0.000048 27 H 0.003314 28 H -0.007007 29 H 0.007973 30 H -0.035292 31 H 0.575130 Mulliken charges: 1 1 C -0.691776 2 C 0.992972 3 C -0.287477 4 C -0.162248 5 C -0.034629 6 C -0.191431 7 C -0.267315 8 H 0.080160 9 H 0.084025 10 H 0.082733 11 H 0.084171 12 H 0.079805 13 C -0.411904 14 C 0.252413 15 C -0.163903 16 C 0.458641 17 O -0.475670 18 O -0.428674 19 C 0.162945 20 C -0.487553 21 H 0.123388 22 H 0.123206 23 H 0.126689 24 H 0.127973 25 H 0.128127 26 H 0.089371 27 H 0.122373 28 H 0.131084 29 H 0.107307 30 H 0.123245 31 H 0.121953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.446579 2 C 0.992972 3 C -0.207672 4 C -0.078077 5 C 0.048103 6 C -0.107406 7 C -0.187154 13 C -0.173514 14 C 0.374786 15 C -0.074532 16 C 0.458641 17 O -0.475670 18 O -0.428674 19 C 0.419045 20 C -0.114270 APT charges: 1 1 C 0.115064 2 C 0.081921 3 C -0.080670 4 C -0.009555 5 C -0.063347 6 C -0.006182 7 C -0.085011 8 H 0.030108 9 H 0.024807 10 H 0.029404 11 H 0.024269 12 H 0.031352 13 C 0.001773 14 C 0.201336 15 C -0.387218 16 C 1.411519 17 O -0.789262 18 O -1.013578 19 C 0.574341 20 C 0.040717 21 H -0.004271 22 H -0.004215 23 H -0.014544 24 H -0.044766 25 H -0.044775 26 H 0.040458 27 H 0.044194 28 H -0.024055 29 H -0.024464 30 H -0.026867 31 H -0.028482 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059715 2 C 0.081921 3 C -0.049319 4 C 0.014713 5 C -0.033943 6 C 0.018625 7 C -0.054903 13 C -0.046745 14 C 0.245530 15 C -0.346760 16 C 1.411519 17 O -0.789262 18 O -1.013578 19 C 0.484800 20 C 0.017687 Electronic spatial extent (au): = 7078.3895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5038 Y= 1.5324 Z= -0.5645 Tot= 1.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3845 YY= -90.5658 ZZ= -93.4426 XY= 6.9999 XZ= 0.7746 YZ= 2.8834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4131 YY= -2.7682 ZZ= -5.6450 XY= 6.9999 XZ= 0.7746 YZ= 2.8834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 98.1577 YYY= 6.1409 ZZZ= 1.8017 XYY= -19.1454 XXY= 28.6208 XXZ= -20.0081 XZZ= 27.1657 YZZ= -0.8051 YYZ= -1.4704 XYZ= 0.5907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7862.2324 YYYY= -606.7336 ZZZZ= -223.5224 XXXY= 55.3959 XXXZ= 133.8753 YYYX= 14.2406 YYYZ= 10.7624 ZZZX= 2.1140 ZZZY= -3.2655 XXYY= -1579.9620 XXZZ= -1577.4848 YYZZ= -142.2446 XXYZ= 50.7392 YYXZ= -8.8722 ZZXY= 8.6063 N-N= 8.692167487033D+02 E-N=-3.264968181417D+03 KE= 6.529091594694D+02 Exact polarizability: 242.498 3.561 153.017 11.091 1.634 111.416 Approx polarizability: 288.190 6.548 256.339 20.468 3.741 175.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6868 -1.5395 -0.0008 0.0004 0.0008 1.9776 Low frequencies --- 19.0082 27.4616 44.4486 Diagonal vibrational polarizability: 28.0461969 14.7680662 47.9135672 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.9188 27.4430 44.4455 Red. masses -- 3.8591 4.2064 3.1484 Frc consts -- 0.0008 0.0019 0.0037 IR Inten -- 0.4271 0.1663 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.04 0.01 0.15 0.01 0.05 0.17 -0.01 2 6 0.02 0.01 -0.01 -0.02 0.05 0.01 0.03 0.10 -0.00 3 6 -0.04 -0.03 0.18 0.05 -0.03 0.05 0.10 0.06 -0.05 4 6 -0.05 -0.02 0.21 0.02 -0.13 0.05 0.07 -0.02 -0.02 5 6 0.01 0.01 0.06 -0.07 -0.16 0.00 -0.02 -0.06 0.05 6 6 0.07 0.05 -0.12 -0.13 -0.08 -0.05 -0.09 -0.02 0.10 7 6 0.08 0.04 -0.15 -0.10 0.03 -0.05 -0.06 0.05 0.07 8 1 0.13 0.07 -0.29 -0.15 0.09 -0.08 -0.11 0.08 0.10 9 1 0.12 0.08 -0.24 -0.20 -0.10 -0.09 -0.16 -0.05 0.15 10 1 0.00 0.02 0.09 -0.09 -0.24 0.00 -0.04 -0.12 0.08 11 1 -0.10 -0.04 0.35 0.07 -0.20 0.09 0.13 -0.05 -0.05 12 1 -0.09 -0.05 0.29 0.12 -0.01 0.10 0.17 0.09 -0.10 13 6 -0.01 -0.04 -0.07 0.01 0.21 0.01 -0.00 -0.08 -0.08 14 6 -0.00 -0.04 -0.09 -0.00 0.16 -0.02 -0.00 -0.06 -0.05 15 6 -0.01 -0.03 -0.06 0.03 0.12 0.02 0.01 -0.09 -0.15 16 6 -0.01 -0.03 -0.07 0.01 0.02 -0.02 -0.01 -0.04 -0.05 17 8 0.01 -0.05 -0.14 -0.05 -0.02 -0.09 -0.01 0.00 0.07 18 8 -0.02 0.01 0.03 0.06 -0.02 0.03 -0.01 -0.05 -0.09 19 6 -0.02 0.02 0.05 0.04 -0.12 -0.01 -0.02 0.01 0.05 20 6 -0.05 0.08 0.21 0.12 -0.16 0.05 -0.04 0.04 0.12 21 1 -0.01 0.20 0.24 0.12 -0.09 0.07 0.06 0.02 0.11 22 1 -0.10 0.01 0.30 0.18 -0.18 0.11 -0.14 0.04 0.08 23 1 -0.05 0.09 0.23 0.10 -0.24 0.03 -0.05 0.08 0.23 24 1 -0.06 -0.09 0.02 0.04 -0.19 -0.03 -0.12 0.03 0.06 25 1 0.03 0.10 -0.03 -0.02 -0.10 -0.07 0.07 0.01 0.09 26 1 -0.02 -0.01 -0.02 0.08 0.14 0.08 0.02 -0.14 -0.29 27 1 0.01 -0.06 -0.13 -0.03 0.13 -0.08 -0.01 -0.00 0.10 28 1 -0.03 -0.05 -0.05 -0.00 0.26 -0.02 -0.05 -0.22 0.06 29 1 -0.01 -0.04 -0.09 0.03 0.23 0.07 0.00 -0.16 -0.26 30 1 0.06 0.01 -0.07 -0.03 0.18 0.01 0.09 0.32 -0.16 31 1 0.03 0.01 -0.02 0.08 0.16 0.01 0.08 0.24 0.19 4 5 6 A A A Frequencies -- 50.0963 69.6199 94.7623 Red. masses -- 3.4108 3.6851 3.0240 Frc consts -- 0.0050 0.0105 0.0160 IR Inten -- 0.1875 0.8806 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.16 -0.03 -0.09 -0.04 0.01 0.07 -0.10 2 6 -0.01 0.03 0.08 -0.02 -0.05 -0.03 0.01 0.06 -0.10 3 6 0.04 0.02 0.02 -0.06 -0.03 -0.01 0.01 0.04 -0.06 4 6 0.06 0.00 -0.10 -0.06 0.01 0.02 -0.03 -0.00 0.04 5 6 0.04 -0.00 -0.15 -0.02 0.03 0.03 -0.07 -0.02 0.10 6 6 -0.01 0.01 -0.08 0.02 -0.00 0.01 -0.06 0.00 0.04 7 6 -0.04 0.03 0.04 0.02 -0.04 -0.02 -0.02 0.04 -0.06 8 1 -0.08 0.04 0.08 0.05 -0.06 -0.03 -0.03 0.06 -0.10 9 1 -0.03 0.01 -0.12 0.05 0.01 0.02 -0.09 -0.01 0.08 10 1 0.06 -0.01 -0.25 -0.02 0.05 0.06 -0.10 -0.06 0.19 11 1 0.10 -0.01 -0.15 -0.09 0.03 0.04 -0.03 -0.02 0.08 12 1 0.06 0.02 0.05 -0.10 -0.04 -0.02 0.03 0.05 -0.09 13 6 -0.01 -0.02 0.16 0.01 0.04 0.00 0.04 -0.03 -0.08 14 6 -0.01 -0.03 0.13 0.01 0.06 0.03 0.02 -0.07 -0.02 15 6 -0.01 -0.05 0.06 0.02 0.04 -0.04 0.01 -0.03 0.16 16 6 0.01 -0.05 -0.04 0.01 0.04 0.00 0.02 -0.03 0.12 17 8 0.05 -0.07 -0.12 -0.04 0.11 0.20 0.06 -0.05 0.06 18 8 -0.02 -0.02 -0.04 0.06 -0.05 -0.20 -0.01 -0.01 0.11 19 6 0.01 -0.01 -0.16 0.04 -0.08 -0.17 0.04 -0.02 -0.14 20 6 -0.06 0.10 0.07 0.04 0.01 0.17 -0.04 0.07 -0.05 21 1 -0.12 0.33 0.14 0.10 0.27 0.23 -0.25 0.29 0.02 22 1 -0.09 -0.05 0.28 -0.02 -0.14 0.36 0.04 -0.07 0.18 23 1 -0.04 0.11 -0.02 0.03 -0.02 0.18 0.00 0.05 -0.30 24 1 0.06 -0.24 -0.22 -0.03 -0.32 -0.23 0.21 -0.22 -0.21 25 1 0.04 0.13 -0.35 0.11 0.06 -0.35 -0.01 0.10 -0.35 26 1 -0.03 -0.05 0.05 0.04 0.01 -0.14 0.01 0.01 0.27 27 1 -0.01 -0.03 0.14 0.01 0.10 0.12 -0.00 -0.12 -0.13 28 1 -0.03 -0.04 0.18 0.06 0.07 -0.05 0.04 -0.05 -0.06 29 1 -0.00 -0.03 0.12 -0.01 0.06 0.07 0.10 -0.05 -0.13 30 1 -0.04 0.10 0.12 -0.05 -0.17 0.04 0.02 0.11 -0.14 31 1 -0.03 0.08 0.22 -0.04 -0.13 -0.14 -0.00 0.09 -0.03 7 8 9 A A A Frequencies -- 109.6580 135.6818 194.3126 Red. masses -- 3.8313 2.9077 2.0265 Frc consts -- 0.0271 0.0315 0.0451 IR Inten -- 1.3460 1.8233 2.0171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 0.04 0.01 -0.01 -0.00 0.01 0.01 2 6 -0.07 0.01 -0.08 0.03 -0.00 0.04 -0.00 0.02 -0.01 3 6 -0.10 0.02 -0.06 0.05 -0.01 0.04 0.00 0.01 -0.01 4 6 -0.12 0.02 0.02 0.06 -0.02 0.00 -0.00 0.00 -0.00 5 6 -0.12 0.01 0.07 0.05 -0.02 -0.03 -0.02 -0.00 0.01 6 6 -0.09 0.01 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.00 7 6 -0.07 0.01 -0.06 0.03 -0.00 0.03 -0.01 0.02 -0.02 8 1 -0.06 0.01 -0.09 0.02 0.00 0.03 -0.02 0.02 -0.02 9 1 -0.09 0.01 0.04 0.03 -0.01 -0.03 -0.03 0.00 0.00 10 1 -0.14 0.01 0.14 0.06 -0.02 -0.07 -0.02 -0.01 0.02 11 1 -0.14 0.02 0.06 0.07 -0.02 -0.01 0.00 -0.00 0.00 12 1 -0.11 0.02 -0.08 0.06 -0.01 0.05 0.01 0.02 -0.02 13 6 0.06 0.08 0.09 0.00 0.21 -0.02 -0.00 -0.05 0.00 14 6 0.04 0.02 0.15 -0.04 0.02 -0.11 0.00 -0.07 -0.03 15 6 0.10 -0.09 -0.04 0.01 -0.03 0.04 -0.04 0.04 0.20 16 6 0.11 -0.09 -0.05 -0.02 -0.10 0.03 0.00 0.02 0.00 17 8 0.14 -0.08 -0.05 -0.04 -0.08 0.10 0.05 0.02 -0.03 18 8 0.08 -0.06 -0.05 -0.02 -0.12 -0.05 0.01 -0.00 -0.14 19 6 0.08 0.07 0.09 -0.01 0.02 0.02 -0.02 0.01 -0.00 20 6 0.02 0.09 -0.01 -0.15 0.11 -0.04 0.04 -0.02 0.04 21 1 0.11 -0.09 -0.07 -0.13 0.00 -0.07 0.40 -0.23 -0.04 22 1 -0.13 0.17 -0.19 -0.31 0.12 -0.14 -0.19 0.08 -0.23 23 1 0.01 0.22 0.15 -0.12 0.28 0.04 -0.03 0.05 0.44 24 1 0.02 0.23 0.14 -0.01 0.10 0.04 -0.13 0.07 0.02 25 1 0.19 0.00 0.24 0.11 0.01 0.08 0.04 -0.03 0.08 26 1 0.14 -0.14 -0.18 0.07 0.03 0.19 -0.11 0.13 0.45 27 1 -0.04 0.06 0.29 -0.12 -0.05 -0.28 0.05 -0.16 -0.31 28 1 0.12 0.16 -0.01 -0.08 0.42 -0.15 -0.03 -0.05 0.02 29 1 0.12 0.11 0.16 0.08 0.30 0.21 0.02 -0.06 -0.01 30 1 -0.16 -0.08 0.07 0.04 -0.10 0.08 0.00 0.04 -0.02 31 1 -0.12 -0.05 -0.11 0.08 -0.05 -0.16 -0.02 0.03 0.06 10 11 12 A A A Frequencies -- 224.6595 249.4577 269.1569 Red. masses -- 4.1061 2.5894 1.6021 Frc consts -- 0.1221 0.0949 0.0684 IR Inten -- 1.0208 3.6267 1.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.02 -0.04 0.00 -0.00 -0.01 2 6 -0.08 -0.00 0.12 -0.04 -0.03 0.04 0.01 0.01 0.00 3 6 -0.10 -0.00 0.15 -0.07 -0.02 0.07 0.01 0.00 0.00 4 6 -0.06 0.02 -0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 -0.16 -0.01 0.04 -0.08 0.01 -0.01 -0.00 6 6 -0.08 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 7 6 -0.12 -0.01 0.14 -0.04 -0.04 0.08 0.00 0.00 0.00 8 1 -0.16 -0.01 0.20 -0.05 -0.05 0.11 0.00 0.01 0.00 9 1 -0.07 0.02 -0.05 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 1 0.02 0.08 -0.34 0.03 0.07 -0.18 0.01 -0.01 -0.00 11 1 -0.04 0.02 -0.04 -0.05 0.03 -0.02 0.01 -0.01 0.00 12 1 -0.13 -0.02 0.21 -0.10 -0.04 0.10 0.02 0.00 0.01 13 6 -0.04 0.02 -0.08 -0.01 -0.09 -0.08 0.00 0.05 -0.00 14 6 -0.01 -0.11 -0.19 0.04 0.10 -0.01 -0.02 -0.02 0.01 15 6 0.02 -0.11 -0.04 0.04 0.11 0.01 -0.00 -0.07 -0.07 16 6 0.07 -0.02 0.00 0.02 -0.00 0.03 -0.01 0.00 0.02 17 8 0.17 0.03 0.07 -0.10 -0.05 -0.02 0.05 0.01 0.02 18 8 0.03 0.05 0.01 0.09 -0.07 0.06 -0.05 0.07 0.10 19 6 0.05 0.05 0.01 0.12 -0.04 -0.02 -0.03 -0.02 -0.10 20 6 0.13 -0.01 0.01 -0.02 0.08 -0.03 0.01 -0.03 0.00 21 1 0.02 0.12 0.05 0.15 -0.10 -0.09 0.45 -0.23 -0.08 22 1 0.35 -0.04 0.15 -0.34 0.11 -0.23 -0.32 0.06 -0.28 23 1 0.13 -0.18 -0.17 -0.02 0.34 0.24 -0.07 0.09 0.51 24 1 0.05 0.04 0.00 0.20 -0.07 -0.03 0.07 -0.18 -0.15 25 1 0.02 0.04 0.00 0.15 0.01 -0.08 -0.13 0.05 -0.25 26 1 0.01 -0.06 0.10 0.10 0.10 -0.02 0.01 -0.10 -0.16 27 1 -0.07 -0.18 -0.35 0.10 0.13 0.04 -0.08 0.01 0.11 28 1 -0.14 0.12 -0.11 0.07 -0.30 0.05 -0.02 0.11 -0.05 29 1 0.02 0.06 0.01 -0.14 -0.17 -0.28 0.05 0.07 0.06 30 1 0.04 -0.00 -0.03 0.04 0.12 -0.13 0.00 -0.05 0.02 31 1 0.02 0.00 -0.04 0.07 0.07 0.08 -0.00 -0.02 -0.07 13 14 15 A A A Frequencies -- 323.0729 346.5894 371.9923 Red. masses -- 3.6311 2.4240 3.5478 Frc consts -- 0.2233 0.1716 0.2893 IR Inten -- 2.1246 0.2303 5.9398 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.17 0.02 0.17 0.10 -0.02 0.00 -0.06 2 6 0.00 -0.05 -0.03 -0.03 -0.13 -0.02 0.00 0.01 -0.00 3 6 -0.04 -0.06 0.07 -0.06 -0.09 -0.09 0.03 -0.01 0.01 4 6 -0.01 -0.01 0.03 -0.06 0.03 -0.02 0.04 -0.02 0.01 5 6 0.06 0.03 -0.08 0.00 0.04 0.05 0.05 -0.02 0.01 6 6 0.04 -0.01 0.04 0.08 -0.00 -0.00 0.03 0.00 0.01 7 6 0.01 -0.07 0.09 0.04 -0.12 -0.04 0.03 0.01 0.01 8 1 0.03 -0.11 0.14 0.12 -0.18 -0.05 0.04 0.00 0.00 9 1 0.06 -0.01 0.06 0.17 0.02 0.01 0.01 -0.01 0.00 10 1 0.11 0.08 -0.20 -0.00 0.10 0.12 0.05 -0.02 0.01 11 1 -0.05 0.02 0.04 -0.13 0.09 -0.03 0.03 -0.01 0.00 12 1 -0.07 -0.08 0.11 -0.13 -0.11 -0.16 0.05 -0.00 0.01 13 6 0.06 0.06 -0.14 -0.04 0.06 0.04 -0.07 0.03 -0.07 14 6 -0.03 0.08 0.19 -0.03 0.01 -0.06 -0.12 -0.00 0.09 15 6 0.00 -0.01 0.12 -0.00 -0.02 -0.02 -0.08 -0.06 0.06 16 6 -0.01 -0.01 0.03 0.01 -0.02 -0.00 -0.06 -0.07 0.04 17 8 0.13 -0.01 -0.04 0.02 -0.01 0.02 -0.15 -0.11 -0.01 18 8 -0.08 0.02 -0.08 -0.00 0.00 0.01 -0.04 -0.03 -0.02 19 6 -0.13 -0.01 0.01 0.01 0.02 -0.01 0.06 0.18 -0.05 20 6 -0.08 -0.07 0.02 0.03 0.01 -0.00 0.26 0.10 -0.00 21 1 -0.11 -0.03 0.03 0.06 0.01 -0.00 0.44 0.16 0.00 22 1 0.01 -0.07 0.06 0.04 0.02 -0.01 0.46 0.16 0.02 23 1 -0.08 -0.14 -0.04 0.02 -0.02 0.02 0.18 -0.19 0.08 24 1 -0.21 0.03 0.03 0.03 0.00 -0.01 0.09 0.20 -0.04 25 1 -0.12 -0.05 0.08 0.00 0.02 -0.02 0.11 0.18 -0.02 26 1 0.06 -0.08 -0.10 0.02 0.01 0.05 -0.05 -0.11 -0.07 27 1 -0.14 0.15 0.42 -0.06 -0.02 -0.13 -0.22 0.03 0.22 28 1 0.19 -0.03 -0.13 -0.14 0.02 0.12 -0.04 0.01 -0.07 29 1 0.12 0.02 -0.24 -0.05 0.04 -0.02 -0.04 0.02 -0.07 30 1 0.04 0.19 -0.24 -0.14 0.51 -0.11 0.02 -0.03 -0.06 31 1 0.19 0.14 -0.09 0.25 0.30 0.42 -0.01 -0.01 -0.10 16 17 18 A A A Frequencies -- 408.8025 414.7684 472.4211 Red. masses -- 3.8468 2.8791 3.9111 Frc consts -- 0.3788 0.2918 0.5143 IR Inten -- 7.0566 0.1926 1.5755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.01 0.02 -0.00 -0.08 0.05 -0.06 2 6 -0.03 0.01 0.08 0.00 -0.01 -0.01 -0.03 0.01 -0.04 3 6 0.04 0.01 -0.00 -0.07 -0.05 0.19 0.02 -0.04 0.00 4 6 0.07 -0.01 -0.07 0.05 0.04 -0.18 0.03 -0.04 0.01 5 6 0.02 -0.04 0.09 -0.00 0.01 -0.01 0.08 -0.01 0.00 6 6 0.02 0.01 0.00 -0.06 -0.04 0.19 0.04 0.01 0.03 7 6 0.05 0.05 -0.07 0.06 0.03 -0.19 0.03 0.01 0.01 8 1 0.09 0.08 -0.20 0.13 0.07 -0.41 0.07 -0.03 0.03 9 1 -0.01 -0.00 -0.03 -0.12 -0.09 0.44 0.01 -0.00 0.04 10 1 -0.01 -0.07 0.18 0.00 0.02 -0.02 0.09 -0.01 -0.01 11 1 0.10 0.01 -0.18 0.11 0.10 -0.41 -0.01 -0.01 0.03 12 1 0.09 0.03 -0.02 -0.16 -0.10 0.43 0.05 -0.03 0.04 13 6 -0.23 -0.03 -0.09 0.03 0.01 0.02 -0.09 0.04 -0.04 14 6 -0.15 0.20 -0.05 0.02 -0.03 0.01 -0.15 -0.14 0.08 15 6 -0.01 0.04 0.02 0.00 -0.01 -0.00 -0.15 -0.10 0.03 16 6 0.04 -0.05 0.04 -0.01 0.01 -0.01 0.01 0.13 -0.03 17 8 0.22 -0.02 0.02 -0.03 0.00 -0.00 -0.01 0.13 -0.06 18 8 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.16 0.01 0.01 19 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.19 -0.13 0.07 20 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.01 21 1 -0.04 -0.01 0.00 0.01 0.00 -0.00 -0.24 -0.04 -0.01 22 1 -0.03 -0.02 0.01 0.01 0.00 -0.00 -0.24 -0.05 -0.02 23 1 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.07 0.33 -0.11 24 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.16 -0.10 0.08 25 1 0.03 -0.03 0.03 -0.01 0.01 -0.01 0.18 -0.12 0.06 26 1 0.19 0.03 -0.05 -0.03 -0.00 0.01 -0.36 -0.14 -0.07 27 1 -0.22 0.22 0.05 0.03 -0.03 -0.01 -0.26 -0.13 0.16 28 1 -0.16 -0.26 0.08 0.02 0.04 -0.00 -0.15 0.19 -0.13 29 1 -0.50 -0.10 -0.26 0.08 0.02 0.04 0.09 0.09 0.07 30 1 0.03 -0.13 0.04 -0.00 0.04 -0.01 -0.07 0.06 -0.08 31 1 -0.09 -0.09 -0.04 0.02 0.03 0.02 -0.05 0.05 -0.05 19 20 21 A A A Frequencies -- 515.6975 601.6372 638.4020 Red. masses -- 3.1010 4.2308 6.3516 Frc consts -- 0.4859 0.9023 1.5252 IR Inten -- 12.1522 5.3736 0.0079 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.02 0.22 -0.07 0.11 -0.01 -0.04 -0.01 2 6 -0.02 -0.07 0.26 0.22 -0.03 -0.06 -0.02 -0.13 -0.04 3 6 -0.02 0.04 0.01 0.04 0.13 -0.03 0.19 -0.25 0.01 4 6 0.00 0.07 -0.11 -0.04 0.11 0.09 0.29 0.17 0.13 5 6 -0.14 -0.01 0.13 -0.17 0.07 -0.16 0.02 0.13 0.03 6 6 -0.01 -0.00 -0.13 -0.07 -0.13 0.03 -0.20 0.29 0.00 7 6 -0.03 -0.03 -0.01 0.00 -0.11 -0.09 -0.26 -0.13 -0.11 8 1 -0.00 0.07 -0.26 -0.18 -0.02 0.05 -0.15 -0.24 -0.09 9 1 0.13 0.08 -0.39 0.01 -0.13 0.33 -0.05 0.33 0.06 10 1 -0.16 -0.03 0.21 -0.18 0.07 -0.13 -0.05 -0.28 -0.08 11 1 0.13 0.09 -0.39 0.02 -0.06 0.34 0.17 0.28 0.12 12 1 -0.00 0.07 -0.27 -0.18 0.05 0.07 0.04 -0.29 -0.05 13 6 0.06 0.02 -0.10 -0.06 0.02 -0.02 -0.00 -0.01 -0.00 14 6 0.01 -0.05 0.05 -0.11 0.03 -0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.03 0.04 -0.08 -0.02 0.03 -0.00 0.00 -0.00 16 6 -0.00 0.04 0.02 -0.03 0.02 0.04 -0.00 0.00 0.00 17 8 -0.04 0.02 -0.03 0.03 0.01 -0.02 0.00 -0.00 -0.00 18 8 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 19 6 0.01 -0.01 0.01 0.04 -0.02 0.01 0.00 -0.00 -0.00 20 6 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 21 1 -0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.03 -0.01 0.03 0.06 -0.02 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.01 0.03 0.00 0.02 0.00 0.00 0.00 25 1 0.02 -0.02 0.02 0.06 -0.02 0.03 0.00 -0.00 0.00 26 1 -0.07 -0.08 -0.09 -0.06 -0.08 -0.15 0.00 -0.00 -0.01 27 1 -0.05 -0.01 0.18 -0.22 0.08 0.18 0.00 0.00 0.01 28 1 0.06 0.08 -0.14 -0.17 0.00 0.06 0.01 0.00 -0.02 29 1 0.16 0.05 -0.04 -0.16 0.03 0.01 -0.02 -0.00 0.02 30 1 0.23 -0.03 -0.06 0.25 -0.07 0.10 -0.02 -0.08 0.03 31 1 0.26 -0.02 -0.06 0.24 -0.09 0.05 -0.01 -0.06 -0.06 22 23 24 A A A Frequencies -- 712.8662 722.2382 744.0343 Red. masses -- 1.6453 3.0589 3.0728 Frc consts -- 0.4926 0.9401 1.0022 IR Inten -- 44.9047 12.2014 11.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.02 0.07 -0.00 0.03 0.05 2 6 0.03 0.01 -0.08 -0.04 0.01 0.01 -0.03 -0.01 0.05 3 6 -0.01 -0.01 0.06 -0.01 -0.03 -0.03 0.00 -0.01 -0.05 4 6 0.04 0.04 -0.13 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 5 6 -0.03 -0.01 0.06 0.05 -0.01 -0.01 0.03 0.01 -0.04 6 6 0.04 0.02 -0.13 -0.01 0.04 0.01 -0.00 0.01 0.01 7 6 -0.02 -0.02 0.06 0.00 0.05 -0.01 0.01 0.01 -0.04 8 1 -0.15 -0.11 0.46 0.01 0.01 0.04 -0.00 -0.02 0.04 9 1 -0.04 -0.05 0.18 -0.09 0.00 0.08 -0.07 -0.04 0.20 10 1 -0.19 -0.12 0.56 0.02 -0.02 0.07 -0.04 -0.03 0.16 11 1 -0.04 -0.04 0.19 -0.09 -0.02 0.08 -0.10 -0.04 0.21 12 1 -0.15 -0.09 0.47 0.00 -0.03 0.03 -0.03 -0.03 0.05 13 6 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.03 0.07 -0.04 14 6 -0.01 0.00 -0.00 0.06 -0.05 -0.12 0.00 0.01 -0.01 15 6 -0.01 0.00 -0.00 0.03 0.02 0.01 0.16 -0.17 0.08 16 6 -0.00 0.00 0.00 -0.02 0.11 0.33 0.12 0.02 0.01 17 8 0.00 0.00 -0.00 0.00 -0.05 -0.10 -0.14 -0.04 -0.00 18 8 -0.00 -0.00 0.00 0.01 -0.02 -0.08 0.07 0.18 -0.06 19 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.01 20 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.01 21 1 0.00 0.00 -0.00 0.02 0.05 0.01 -0.13 -0.06 0.01 22 1 0.00 0.00 -0.00 -0.02 -0.04 0.04 -0.12 -0.07 0.00 23 1 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.01 0.06 -0.02 24 1 0.00 0.00 0.00 -0.07 0.12 0.01 -0.11 -0.01 -0.01 25 1 0.00 -0.00 0.00 0.02 -0.06 0.09 -0.11 -0.01 -0.01 26 1 -0.01 0.00 -0.01 0.13 -0.18 -0.56 0.19 -0.16 0.10 27 1 -0.01 0.00 0.00 0.06 0.13 0.35 -0.26 -0.04 -0.04 28 1 -0.01 -0.00 0.01 -0.19 0.24 -0.16 -0.05 -0.28 0.26 29 1 -0.01 -0.00 -0.00 0.08 0.09 0.25 -0.19 -0.08 -0.40 30 1 -0.01 0.01 0.00 -0.01 0.07 -0.01 -0.02 -0.18 0.23 31 1 -0.02 -0.00 -0.01 -0.03 0.02 0.18 0.01 -0.09 -0.23 25 26 27 A A A Frequencies -- 767.3207 784.6072 812.5385 Red. masses -- 1.9819 1.6891 1.1084 Frc consts -- 0.6875 0.6126 0.4312 IR Inten -- 11.9959 5.0765 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.00 -0.06 -0.08 -0.03 -0.01 0.00 -0.01 2 6 -0.07 -0.03 0.17 0.03 0.01 -0.03 -0.00 -0.00 0.01 3 6 0.01 -0.00 -0.09 0.02 0.05 0.04 0.01 0.01 0.00 4 6 -0.02 -0.03 0.00 0.04 0.03 0.02 0.01 0.01 0.00 5 6 0.06 0.01 -0.10 -0.04 -0.00 0.01 -0.00 0.00 -0.01 6 6 -0.02 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.00 7 6 0.02 0.06 -0.08 0.01 -0.02 0.01 0.00 -0.01 -0.00 8 1 -0.01 0.03 0.05 -0.03 0.00 0.03 0.00 -0.00 -0.01 9 1 -0.22 -0.08 0.45 0.05 -0.01 -0.06 0.01 -0.01 0.02 10 1 -0.10 -0.10 0.41 -0.01 -0.00 -0.09 -0.01 -0.00 0.02 11 1 -0.20 -0.10 0.44 0.13 0.00 -0.07 0.01 -0.01 0.02 12 1 0.00 -0.02 0.02 0.03 0.05 0.00 0.01 0.01 -0.01 13 6 0.01 -0.02 -0.05 -0.07 -0.06 -0.02 -0.00 -0.00 0.00 14 6 0.01 0.00 0.04 -0.00 0.03 0.02 -0.00 0.00 0.01 15 6 -0.02 0.03 0.00 0.06 -0.03 0.03 0.00 -0.00 -0.01 16 6 -0.00 -0.03 -0.08 0.07 -0.02 -0.04 0.00 -0.00 -0.01 17 8 0.02 0.01 0.02 -0.05 -0.03 0.02 -0.00 0.00 0.00 18 8 -0.01 -0.02 0.03 0.03 0.08 -0.01 -0.00 0.01 0.02 19 6 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.07 20 6 0.00 0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.01 -0.04 21 1 0.01 -0.01 -0.01 -0.06 -0.05 0.00 0.18 0.43 0.07 22 1 0.04 0.03 -0.02 -0.04 -0.02 -0.01 -0.23 -0.30 0.28 23 1 -0.00 -0.02 -0.00 -0.01 0.01 -0.02 -0.02 0.06 0.17 24 1 0.02 -0.04 -0.01 -0.04 -0.03 -0.01 0.07 0.49 0.08 25 1 0.01 0.03 -0.03 -0.05 0.02 -0.03 -0.13 -0.34 0.35 26 1 -0.03 0.05 0.05 0.13 -0.02 0.03 -0.01 0.02 0.05 27 1 0.07 -0.00 0.00 -0.01 0.03 0.01 0.01 -0.01 -0.04 28 1 0.08 0.13 -0.21 0.04 0.28 -0.35 0.02 -0.00 -0.01 29 1 0.08 0.06 0.15 -0.09 0.12 0.43 -0.00 -0.00 0.00 30 1 0.12 0.10 -0.17 -0.00 0.31 -0.38 -0.01 0.01 -0.02 31 1 0.13 0.03 0.17 -0.02 0.11 0.45 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 829.8235 853.7685 877.6672 Red. masses -- 3.6755 1.2510 2.5029 Frc consts -- 1.4912 0.5373 1.1359 IR Inten -- 2.3843 0.0325 5.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 0.10 0.00 0.00 0.00 0.02 -0.03 -0.05 2 6 0.04 0.02 -0.12 0.00 0.00 -0.00 -0.00 -0.01 0.01 3 6 -0.08 -0.11 -0.02 0.02 0.01 -0.07 -0.00 0.00 0.01 4 6 -0.12 -0.12 -0.06 0.02 0.01 -0.07 -0.00 -0.00 -0.01 5 6 0.08 -0.04 0.08 0.00 0.00 0.00 0.01 -0.00 -0.02 6 6 -0.07 0.18 0.01 -0.02 -0.01 0.07 -0.01 0.01 0.00 7 6 -0.03 0.14 0.03 -0.02 -0.02 0.07 -0.00 0.01 0.01 8 1 -0.04 0.09 0.17 0.15 0.11 -0.47 0.03 0.04 -0.08 9 1 -0.22 0.16 -0.22 0.14 0.10 -0.45 -0.03 0.01 0.00 10 1 0.17 0.02 -0.24 0.00 0.00 -0.01 -0.03 -0.03 0.09 11 1 -0.21 0.06 -0.28 -0.14 -0.09 0.44 -0.02 -0.02 0.06 12 1 -0.06 -0.12 0.07 -0.15 -0.10 0.48 0.02 0.01 -0.04 13 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 0.05 14 6 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.03 0.06 0.05 15 6 -0.02 -0.02 0.06 0.00 0.00 0.01 -0.02 -0.04 -0.13 16 6 0.01 -0.04 -0.10 0.00 -0.00 -0.01 -0.08 -0.01 0.14 17 8 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.02 -0.06 -0.01 18 8 -0.01 0.04 0.01 0.00 0.00 0.00 -0.11 0.10 -0.08 19 6 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.09 -0.09 0.04 20 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.12 0.02 0.01 21 1 -0.01 0.06 0.01 0.00 0.00 0.00 -0.23 -0.05 0.01 22 1 -0.08 -0.07 0.04 -0.00 -0.00 0.00 -0.20 -0.03 -0.06 23 1 0.04 0.10 0.01 -0.00 -0.00 0.00 0.26 0.52 -0.16 24 1 0.01 0.06 0.02 0.00 0.00 0.00 -0.12 -0.13 0.03 25 1 -0.05 -0.07 0.05 -0.00 -0.00 0.00 -0.08 -0.11 0.01 26 1 0.02 -0.06 -0.06 0.01 -0.00 -0.02 -0.01 0.15 0.39 27 1 -0.16 0.06 0.09 0.01 0.01 0.02 0.01 -0.05 -0.27 28 1 -0.02 0.04 -0.05 -0.02 0.02 -0.02 0.22 -0.08 0.02 29 1 -0.13 0.04 0.13 0.01 0.01 0.03 -0.03 -0.02 0.02 30 1 0.30 0.02 -0.04 0.01 0.00 -0.01 0.01 0.07 -0.12 31 1 0.30 -0.05 0.22 -0.00 0.00 0.01 0.07 0.02 0.07 31 32 33 A A A Frequencies -- 887.9092 921.9821 957.0405 Red. masses -- 2.3310 1.4852 2.8286 Frc consts -- 1.0827 0.7438 1.5265 IR Inten -- 6.5969 2.1077 4.6077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.04 0.04 -0.00 -0.02 -0.08 -0.11 0.06 2 6 0.01 -0.01 -0.00 0.03 0.01 -0.06 -0.02 -0.01 -0.02 3 6 -0.01 -0.00 -0.00 -0.03 -0.03 0.09 -0.00 0.04 0.03 4 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.02 0.01 5 6 0.01 -0.01 0.00 0.03 0.02 -0.09 0.00 -0.01 -0.02 6 6 -0.02 0.03 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 7 6 -0.00 0.03 0.01 -0.03 -0.02 0.10 0.00 0.02 0.02 8 1 0.00 0.04 -0.01 0.16 0.12 -0.51 0.03 0.03 -0.04 9 1 -0.05 0.03 -0.04 -0.03 0.00 0.04 -0.01 0.00 -0.07 10 1 0.00 -0.02 -0.00 -0.16 -0.12 0.54 -0.03 -0.08 0.05 11 1 -0.03 -0.01 0.02 -0.03 -0.01 0.03 0.07 -0.03 0.04 12 1 -0.01 -0.01 0.02 0.16 0.10 -0.51 0.03 0.06 -0.06 13 6 -0.02 0.02 0.03 -0.02 -0.01 0.05 0.12 0.07 -0.04 14 6 -0.04 0.04 0.09 -0.01 0.00 -0.02 0.01 0.04 -0.06 15 6 0.03 -0.10 -0.13 -0.01 0.01 0.02 0.09 -0.12 0.10 16 6 0.02 0.09 0.12 0.01 -0.00 -0.01 -0.07 0.06 -0.04 17 8 -0.01 0.04 -0.05 -0.00 -0.00 0.00 -0.01 0.13 -0.05 18 8 0.09 -0.09 0.01 0.02 0.01 0.00 -0.09 -0.11 0.03 19 6 -0.06 0.06 -0.03 -0.00 0.01 -0.00 -0.02 -0.07 0.02 20 6 -0.09 -0.01 -0.00 -0.01 -0.01 0.00 0.06 0.07 -0.02 21 1 0.16 -0.00 -0.02 0.01 -0.00 0.00 0.06 0.08 -0.01 22 1 0.17 0.06 0.02 0.01 -0.00 0.01 0.07 0.08 -0.02 23 1 -0.20 -0.40 0.10 -0.02 -0.04 0.01 0.08 0.11 -0.03 24 1 0.07 0.07 -0.03 0.01 0.01 -0.00 -0.02 -0.08 0.02 25 1 0.11 0.10 -0.02 0.01 0.01 -0.00 -0.02 -0.07 0.03 26 1 -0.12 0.13 0.54 0.01 -0.03 -0.09 0.18 -0.24 -0.22 27 1 -0.13 -0.12 -0.30 -0.03 0.02 0.03 -0.33 -0.03 -0.12 28 1 0.18 -0.09 0.01 -0.05 0.00 0.05 0.36 -0.20 0.06 29 1 -0.16 0.00 0.00 -0.05 -0.01 0.06 -0.20 0.00 -0.18 30 1 0.06 0.09 -0.16 0.01 -0.00 -0.01 -0.25 0.20 -0.11 31 1 0.14 0.01 0.12 -0.01 0.00 -0.01 0.05 0.02 0.36 34 35 36 A A A Frequencies -- 976.2481 995.1883 998.1519 Red. masses -- 1.3800 1.4465 1.5950 Frc consts -- 0.7749 0.8440 0.9363 IR Inten -- 0.0017 6.2814 11.1843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.02 0.07 0.00 0.04 0.06 2 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.02 -0.02 3 6 0.03 0.02 -0.08 0.01 -0.01 -0.02 -0.01 -0.03 0.03 4 6 -0.03 -0.02 0.09 -0.03 -0.02 0.06 0.01 0.00 -0.06 5 6 -0.00 -0.00 0.00 0.02 0.03 -0.08 -0.02 -0.00 0.06 6 6 0.03 0.02 -0.09 -0.02 -0.02 0.07 0.02 0.00 -0.05 7 6 -0.03 -0.02 0.08 0.00 -0.00 -0.02 -0.02 -0.02 0.03 8 1 0.14 0.10 -0.45 -0.06 -0.04 0.15 0.05 0.03 -0.20 9 1 -0.15 -0.11 0.47 0.15 0.09 -0.40 -0.06 -0.07 0.31 10 1 0.00 -0.00 -0.00 -0.14 -0.07 0.48 0.11 0.12 -0.31 11 1 0.15 0.10 -0.47 0.10 0.09 -0.41 -0.13 -0.05 0.31 12 1 -0.14 -0.09 0.44 -0.04 -0.04 0.14 0.08 0.03 -0.23 13 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.08 -0.06 -0.02 -0.07 14 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.04 -0.01 0.02 15 6 0.01 -0.01 0.00 0.04 -0.02 -0.03 0.07 -0.04 -0.02 16 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 17 8 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.01 18 8 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.05 0.01 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.01 20 6 0.00 0.00 -0.00 0.02 0.02 -0.00 0.05 0.04 -0.01 21 1 0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 0.05 -0.01 22 1 0.00 0.00 -0.00 0.01 0.02 -0.01 0.02 0.04 -0.02 23 1 0.00 0.01 -0.00 0.04 0.06 -0.02 0.07 0.11 -0.03 24 1 -0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.08 -0.06 0.01 25 1 -0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.08 -0.06 0.02 26 1 0.01 -0.00 0.01 0.02 0.12 0.35 0.09 0.13 0.44 27 1 -0.01 -0.00 -0.00 0.04 0.07 0.23 0.06 0.10 0.32 28 1 0.00 0.00 -0.01 -0.11 0.10 -0.13 -0.19 0.13 -0.13 29 1 -0.00 0.00 0.00 0.06 0.02 0.01 0.04 0.03 0.05 30 1 -0.00 0.00 -0.00 0.06 -0.06 0.10 0.10 -0.08 0.11 31 1 0.00 0.00 0.01 -0.10 -0.02 -0.02 -0.12 -0.01 -0.06 37 38 39 A A A Frequencies -- 1009.4814 1021.3951 1032.1614 Red. masses -- 2.9419 6.2098 1.5303 Frc consts -- 1.7663 3.8170 0.9606 IR Inten -- 7.0413 0.1818 17.9271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.19 0.05 0.00 -0.03 0.01 -0.04 -0.10 2 6 -0.00 0.00 -0.05 0.01 -0.00 0.01 -0.02 -0.03 0.02 3 6 -0.02 0.03 0.03 -0.13 0.36 0.03 0.00 0.02 -0.01 4 6 0.02 0.02 -0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 5 6 0.02 -0.02 0.02 0.38 -0.10 0.10 -0.01 -0.02 -0.01 6 6 0.01 -0.01 -0.02 -0.02 0.03 0.01 -0.01 0.01 0.00 7 6 -0.02 -0.02 0.02 -0.25 -0.27 -0.14 0.03 0.03 0.00 8 1 0.04 0.02 -0.16 -0.26 -0.29 -0.10 0.03 -0.00 0.06 9 1 -0.05 -0.04 0.08 -0.04 0.01 -0.03 -0.06 0.00 -0.03 10 1 0.04 -0.02 -0.07 0.39 -0.10 0.12 -0.03 -0.09 -0.03 11 1 0.01 -0.02 0.10 -0.04 0.02 -0.03 0.07 -0.02 0.00 12 1 0.03 0.07 -0.13 -0.14 0.37 0.08 -0.05 0.00 0.06 13 6 0.18 0.04 -0.17 -0.03 -0.01 0.03 0.00 0.03 0.11 14 6 -0.05 0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.04 -0.12 15 6 -0.10 0.04 -0.06 0.01 -0.01 0.00 -0.00 -0.00 0.01 16 6 -0.01 -0.04 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.02 17 8 0.02 -0.06 0.03 -0.00 0.01 -0.00 0.00 0.00 0.00 18 8 0.03 0.07 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 19 6 0.08 0.07 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 20 6 -0.07 -0.07 0.02 0.01 0.01 -0.00 -0.01 -0.01 0.00 21 1 -0.03 -0.09 0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 22 1 -0.03 -0.08 0.04 0.00 0.01 -0.01 -0.00 -0.01 0.01 23 1 -0.10 -0.17 0.05 0.01 0.02 -0.01 -0.01 -0.02 0.01 24 1 0.14 0.10 -0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 25 1 0.14 0.10 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.00 26 1 -0.28 0.16 0.29 0.02 0.00 0.02 -0.06 0.13 0.38 27 1 -0.18 0.10 0.26 0.01 0.02 0.04 -0.13 0.26 0.72 28 1 0.24 -0.04 -0.14 -0.06 0.01 0.04 -0.04 -0.06 0.19 29 1 0.22 0.01 -0.23 -0.04 -0.00 0.05 -0.08 -0.04 -0.06 30 1 -0.22 0.06 0.15 0.04 -0.00 -0.02 -0.17 0.11 -0.13 31 1 -0.08 -0.03 0.27 0.04 -0.01 -0.04 0.19 0.02 0.03 40 41 42 A A A Frequencies -- 1050.4046 1050.7279 1077.6169 Red. masses -- 2.2632 2.9843 2.0670 Frc consts -- 1.4713 1.9412 1.4142 IR Inten -- 16.0141 54.3736 47.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.02 0.05 -0.02 -0.01 -0.05 0.02 2 6 0.02 -0.00 0.01 -0.01 0.03 0.01 0.01 -0.06 -0.05 3 6 0.05 0.07 0.03 -0.00 -0.05 -0.01 -0.05 0.06 0.01 4 6 -0.06 -0.17 -0.06 -0.00 0.03 0.01 0.04 0.03 0.02 5 6 -0.11 0.03 -0.03 0.03 0.01 0.01 -0.00 -0.06 -0.02 6 6 0.01 0.18 0.04 0.01 -0.07 -0.01 -0.03 0.05 0.00 7 6 0.02 -0.09 -0.02 -0.02 0.00 -0.01 0.06 0.04 0.04 8 1 0.27 -0.32 0.02 -0.13 0.08 0.00 0.20 -0.06 0.01 9 1 0.35 0.29 0.18 -0.02 -0.08 -0.03 -0.21 0.01 -0.07 10 1 -0.12 0.04 -0.03 0.05 0.10 0.04 -0.06 -0.34 -0.08 11 1 0.21 -0.44 -0.03 -0.12 0.14 -0.01 0.16 -0.07 0.03 12 1 0.37 0.16 0.15 -0.05 -0.06 -0.01 -0.23 0.02 -0.10 13 6 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 -0.11 0.08 -0.07 14 6 0.01 0.00 -0.00 0.02 0.04 -0.01 0.10 -0.07 0.10 15 6 0.01 -0.01 0.01 0.08 -0.07 0.03 0.03 0.04 -0.02 16 6 -0.01 0.00 -0.00 -0.08 0.01 -0.02 0.01 0.01 0.00 17 8 -0.00 0.01 -0.00 -0.01 0.06 -0.02 0.00 -0.00 0.00 18 8 -0.04 0.00 -0.01 -0.17 0.01 -0.03 -0.07 -0.01 -0.01 19 6 0.06 0.01 0.00 0.27 0.04 0.02 0.06 0.01 0.00 20 6 -0.02 -0.02 0.00 -0.11 -0.08 0.02 -0.01 -0.02 0.01 21 1 0.01 -0.03 0.00 0.06 -0.13 0.00 -0.02 -0.04 0.00 22 1 0.01 -0.02 0.02 0.04 -0.09 0.09 -0.02 -0.03 0.01 23 1 -0.04 -0.07 0.02 -0.18 -0.34 0.10 -0.01 -0.02 0.01 24 1 0.07 0.03 0.01 0.36 0.15 0.03 0.05 0.03 0.00 25 1 0.08 0.03 -0.01 0.37 0.13 -0.03 0.05 0.02 -0.01 26 1 0.06 -0.01 0.02 0.34 -0.04 0.08 -0.05 0.01 -0.07 27 1 0.02 0.01 0.01 0.04 0.05 0.01 0.34 -0.13 -0.14 28 1 0.00 0.01 -0.02 -0.02 0.06 -0.06 -0.35 0.03 0.09 29 1 0.00 0.00 0.00 -0.03 0.01 0.15 -0.05 0.03 -0.20 30 1 -0.03 -0.00 0.01 0.19 -0.08 0.01 -0.27 0.09 0.03 31 1 -0.06 0.01 -0.00 -0.16 0.01 -0.08 0.40 -0.05 -0.02 43 44 45 A A A Frequencies -- 1114.8166 1135.8920 1164.7659 Red. masses -- 1.6961 2.1614 1.4334 Frc consts -- 1.2419 1.6431 1.1458 IR Inten -- 36.2490 5.7708 178.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.00 2 6 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 3 6 0.08 -0.04 0.02 -0.01 0.00 -0.00 0.03 0.01 0.01 4 6 -0.05 -0.03 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.00 5 6 0.01 0.06 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 6 0.04 -0.05 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 7 6 -0.09 0.01 -0.02 0.01 -0.01 0.00 -0.03 0.03 -0.00 8 1 -0.36 0.26 -0.07 0.05 -0.04 0.01 -0.14 0.14 -0.01 9 1 0.19 -0.01 0.06 -0.02 0.00 -0.01 0.07 0.01 0.03 10 1 0.08 0.42 0.12 -0.01 -0.04 -0.01 0.01 0.03 0.01 11 1 -0.19 0.09 -0.04 0.02 -0.01 0.00 -0.05 0.04 -0.01 12 1 0.41 0.06 0.13 -0.06 -0.01 -0.02 0.17 0.05 0.06 13 6 -0.05 0.09 -0.02 0.00 -0.01 0.00 0.01 -0.04 -0.00 14 6 0.08 -0.06 0.03 -0.00 0.00 -0.01 -0.06 0.02 0.01 15 6 0.00 0.04 -0.01 0.01 -0.01 0.01 -0.00 -0.03 0.01 16 6 0.03 0.01 0.00 -0.01 0.01 -0.00 -0.12 -0.04 -0.00 17 8 0.00 -0.01 0.01 -0.00 0.05 -0.02 0.01 0.03 -0.01 18 8 -0.03 -0.01 0.00 0.01 -0.10 0.04 0.08 0.02 0.00 19 6 0.02 0.02 -0.01 -0.03 0.20 -0.08 -0.03 0.01 -0.01 20 6 0.01 -0.02 0.01 0.08 -0.16 0.07 0.00 -0.01 0.00 21 1 -0.05 -0.03 0.01 -0.47 -0.20 0.09 -0.03 -0.00 0.01 22 1 -0.05 -0.03 -0.00 -0.46 -0.25 -0.05 -0.02 -0.00 -0.01 23 1 0.02 0.04 -0.01 0.23 0.41 -0.12 0.01 0.01 -0.00 24 1 -0.01 0.02 -0.01 -0.01 0.19 -0.08 0.05 0.02 -0.01 25 1 -0.01 0.02 -0.01 -0.01 0.20 -0.06 0.05 0.02 0.01 26 1 -0.23 0.01 -0.04 0.02 -0.01 0.01 0.59 0.03 0.06 27 1 0.10 -0.06 0.04 -0.06 -0.00 0.00 0.21 0.03 -0.06 28 1 -0.05 -0.06 0.10 0.04 -0.00 -0.02 -0.25 0.06 0.05 29 1 -0.22 0.03 -0.16 -0.03 0.00 0.04 0.42 -0.05 -0.06 30 1 -0.13 0.10 -0.10 0.06 -0.02 0.00 -0.30 0.06 0.06 31 1 0.21 -0.02 0.11 -0.08 0.01 -0.00 0.34 -0.04 -0.06 46 47 48 A A A Frequencies -- 1178.1168 1183.0374 1204.4974 Red. masses -- 1.5508 1.1382 1.1588 Frc consts -- 1.2682 0.9386 0.9906 IR Inten -- 3.1894 6.9040 1.4896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.06 -0.01 -0.02 4 6 -0.00 0.00 -0.00 0.04 -0.04 0.00 0.04 -0.03 0.01 5 6 0.00 -0.00 -0.00 0.01 0.07 0.02 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.02 7 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.04 0.04 -0.00 8 1 -0.00 0.00 -0.00 0.10 -0.10 0.01 -0.35 0.32 -0.04 9 1 0.00 0.00 0.00 -0.44 -0.13 -0.16 0.46 0.13 0.17 10 1 -0.00 -0.00 -0.00 0.12 0.65 0.18 0.00 -0.01 -0.00 11 1 -0.00 0.00 -0.00 0.35 -0.33 0.04 0.37 -0.34 0.04 12 1 0.00 0.00 0.00 -0.14 -0.04 -0.05 -0.44 -0.13 -0.17 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 0.01 -0.02 -0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.02 0.06 0.16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.14 0.38 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.17 -0.31 0.21 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.03 0.08 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.37 -0.37 0.03 0.01 0.00 -0.00 0.01 0.00 0.00 25 1 -0.34 0.28 -0.29 0.01 0.00 0.00 0.01 0.00 0.00 26 1 0.00 -0.00 -0.01 0.07 0.00 0.01 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 29 1 0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.03 0.01 0.00 30 1 -0.00 0.00 0.00 -0.03 0.01 -0.00 0.04 0.00 -0.02 31 1 0.00 -0.00 -0.00 0.04 -0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1211.2484 1223.3566 1278.9007 Red. masses -- 2.4040 2.6967 1.3718 Frc consts -- 2.0780 2.3779 1.3220 IR Inten -- 366.3355 0.2030 48.1470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.11 0.03 -0.05 -0.08 -0.00 0.05 2 6 0.00 -0.05 -0.00 0.31 -0.08 0.10 0.05 0.01 -0.01 3 6 0.02 0.01 0.01 0.04 -0.01 0.01 -0.00 -0.00 0.00 4 6 -0.01 0.00 -0.00 -0.08 -0.05 -0.04 -0.01 -0.01 -0.00 5 6 0.00 -0.00 -0.00 0.03 -0.01 0.01 0.01 0.00 0.00 6 6 0.01 0.01 0.01 -0.06 0.09 -0.00 -0.01 0.01 -0.00 7 6 -0.02 0.03 -0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 8 1 -0.12 0.13 0.00 -0.30 0.32 -0.02 -0.02 0.02 -0.02 9 1 -0.03 -0.01 -0.01 -0.24 0.04 -0.06 -0.01 0.01 -0.01 10 1 0.02 0.12 0.03 0.02 -0.02 0.00 0.00 -0.02 -0.00 11 1 0.08 -0.08 0.01 -0.25 0.09 -0.06 -0.04 0.02 -0.01 12 1 0.04 0.02 0.02 -0.39 -0.15 -0.15 -0.05 -0.02 -0.03 13 6 0.05 -0.11 0.01 0.01 0.01 -0.01 -0.08 0.04 0.05 14 6 -0.10 0.11 -0.02 0.01 -0.01 -0.00 -0.04 -0.01 -0.04 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 16 6 0.23 0.08 0.00 -0.01 -0.01 0.00 0.06 0.03 0.00 17 8 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 18 8 -0.11 -0.06 0.01 0.01 0.00 -0.00 -0.02 -0.02 0.00 19 6 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 22 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.13 -0.02 -0.00 0.01 0.00 0.00 -0.05 -0.01 -0.00 25 1 -0.13 -0.02 -0.02 0.01 0.00 0.00 -0.06 -0.01 -0.00 26 1 -0.30 -0.03 -0.02 0.04 0.01 -0.00 0.13 -0.01 -0.01 27 1 -0.16 0.07 -0.11 -0.00 -0.01 0.01 0.36 0.08 0.07 28 1 -0.31 0.12 0.00 -0.01 0.00 0.00 0.56 -0.07 -0.18 29 1 0.50 -0.07 0.09 -0.05 0.01 -0.01 0.38 -0.06 -0.24 30 1 -0.40 0.03 0.16 -0.37 0.08 0.02 0.35 -0.01 -0.15 31 1 0.27 -0.03 -0.12 -0.42 0.06 0.04 0.28 -0.04 -0.11 52 53 54 A A A Frequencies -- 1296.0462 1296.2777 1330.8378 Red. masses -- 1.3815 1.1254 1.3953 Frc consts -- 1.3673 1.1142 1.4560 IR Inten -- 27.8765 3.9175 2.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.03 0.00 0.02 0.01 0.05 -0.00 -0.02 2 6 -0.01 -0.08 -0.02 -0.00 -0.02 -0.01 -0.01 0.04 0.02 3 6 0.03 0.02 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.01 4 6 -0.03 0.03 -0.00 -0.01 0.01 -0.00 0.03 -0.02 0.00 5 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.03 0.01 6 6 0.03 0.02 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.01 7 6 -0.02 0.03 0.00 -0.00 0.01 0.00 0.02 -0.02 0.00 8 1 -0.07 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 0.01 9 1 -0.11 -0.02 -0.04 -0.03 -0.01 -0.01 0.05 0.01 0.02 10 1 0.01 0.04 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 11 1 0.08 -0.07 0.01 0.02 -0.02 0.00 -0.02 0.02 -0.00 12 1 0.08 0.04 0.03 0.02 0.01 0.01 0.04 0.01 0.02 13 6 -0.04 -0.06 -0.01 -0.01 -0.02 -0.00 0.03 0.02 -0.02 14 6 0.04 0.01 -0.02 0.01 0.00 -0.01 -0.03 0.07 -0.03 15 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.05 -0.11 0.03 16 6 -0.05 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 8 0.02 0.01 -0.01 0.00 0.01 0.03 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 20 6 -0.00 0.01 0.03 0.01 -0.03 -0.07 0.00 0.00 0.00 21 1 -0.03 -0.07 0.01 0.08 0.21 -0.01 -0.01 0.00 0.00 22 1 0.03 0.07 -0.04 -0.09 -0.18 0.10 -0.01 -0.00 -0.00 23 1 0.01 -0.01 -0.04 -0.01 0.04 0.10 0.00 -0.00 0.00 24 1 0.28 0.08 0.01 -0.59 -0.17 -0.01 0.00 0.00 -0.00 25 1 -0.17 -0.06 -0.01 0.62 0.18 0.02 0.00 0.00 -0.00 26 1 -0.21 -0.05 -0.02 -0.06 -0.01 -0.00 -0.26 -0.14 0.02 27 1 -0.05 0.01 0.03 -0.01 0.00 0.01 0.82 0.22 0.03 28 1 0.45 0.01 -0.31 0.14 0.00 -0.10 0.00 -0.00 0.01 29 1 -0.29 0.03 0.23 -0.09 0.01 0.07 -0.21 0.04 0.05 30 1 -0.26 -0.04 0.25 -0.07 -0.01 0.07 -0.26 0.02 0.11 31 1 0.30 -0.03 -0.28 0.09 -0.01 -0.09 -0.13 0.02 0.07 55 56 57 A A A Frequencies -- 1337.0010 1346.5795 1367.9171 Red. masses -- 2.8727 1.4957 1.3117 Frc consts -- 3.0255 1.5980 1.4461 IR Inten -- 18.5571 121.7683 4.1583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.09 0.01 -0.01 -0.05 0.03 0.02 2 6 0.04 0.15 0.04 -0.03 0.01 0.01 -0.00 -0.09 -0.03 3 6 -0.15 -0.04 -0.05 -0.04 -0.01 -0.01 -0.05 -0.00 -0.02 4 6 0.11 -0.11 0.01 0.02 -0.01 0.00 -0.02 0.03 0.00 5 6 0.03 0.16 0.04 0.00 0.03 0.01 0.01 0.05 0.01 6 6 -0.14 -0.04 -0.05 -0.01 -0.01 -0.01 0.02 0.02 0.01 7 6 0.12 -0.11 0.01 0.02 -0.01 0.00 0.05 -0.03 0.01 8 1 -0.16 0.16 -0.02 -0.06 0.06 0.00 -0.33 0.33 -0.04 9 1 0.15 0.04 0.06 0.00 -0.01 0.00 -0.30 -0.07 -0.11 10 1 -0.04 -0.23 -0.06 -0.01 -0.07 -0.02 -0.05 -0.25 -0.07 11 1 -0.14 0.12 -0.02 0.04 -0.02 0.01 0.23 -0.20 0.03 12 1 0.18 0.06 0.06 0.12 0.04 0.06 0.41 0.13 0.15 13 6 -0.02 -0.05 0.01 -0.01 0.02 -0.02 0.06 0.01 -0.01 14 6 0.04 0.01 0.00 -0.04 -0.09 0.02 -0.01 0.00 0.00 15 6 0.05 0.03 -0.00 -0.07 0.05 -0.03 -0.02 -0.01 -0.00 16 6 -0.05 -0.02 -0.00 0.09 0.03 0.00 0.01 0.00 -0.00 17 8 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 18 8 0.01 0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.00 0.00 19 6 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 21 1 -0.00 0.01 0.00 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 22 1 -0.00 0.01 -0.01 0.01 -0.01 0.03 -0.00 -0.01 0.01 23 1 0.01 0.01 -0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.00 24 1 0.08 0.02 0.01 -0.19 -0.06 -0.01 -0.04 -0.01 -0.00 25 1 0.08 0.02 0.00 -0.19 -0.05 0.00 -0.04 -0.01 0.00 26 1 -0.19 0.00 -0.02 0.63 0.13 0.03 0.06 0.00 0.02 27 1 -0.38 -0.06 -0.03 -0.03 -0.09 0.04 0.09 0.02 0.01 28 1 0.03 0.04 -0.10 0.31 -0.05 -0.13 -0.17 -0.02 0.13 29 1 0.05 -0.02 0.09 -0.21 0.03 0.03 -0.17 0.04 0.09 30 1 -0.25 0.05 0.06 -0.39 -0.01 0.24 0.38 -0.02 -0.15 31 1 0.54 -0.06 -0.20 -0.19 0.04 0.10 -0.03 -0.01 -0.08 58 59 60 A A A Frequencies -- 1369.9477 1400.6967 1425.6960 Red. masses -- 1.3728 1.3377 1.3856 Frc consts -- 1.5180 1.5463 1.6594 IR Inten -- 24.7903 12.2739 4.4464 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.03 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.15 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.13 -0.03 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.12 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.13 -0.11 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.20 0.06 0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.11 0.02 0.03 0.02 0.00 -0.01 -0.01 -0.00 0.00 14 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.00 15 6 0.05 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 16 6 -0.03 -0.01 0.00 0.08 0.01 0.00 -0.05 -0.01 -0.00 17 8 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 18 8 0.00 0.01 -0.00 -0.04 0.01 -0.01 0.03 -0.01 0.01 19 6 -0.03 -0.02 0.00 -0.09 -0.06 0.01 0.08 0.06 -0.01 20 6 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.10 -0.09 0.02 21 1 0.00 0.03 0.01 0.17 0.27 0.09 0.40 0.24 0.06 22 1 0.01 0.02 -0.03 0.21 0.17 -0.19 0.42 0.18 -0.10 23 1 0.02 0.04 -0.01 0.12 0.39 -0.12 0.08 0.47 -0.16 24 1 0.14 0.05 0.01 0.46 0.22 0.05 -0.32 -0.15 -0.05 25 1 0.14 0.04 -0.01 0.48 0.18 -0.07 -0.34 -0.11 0.05 26 1 -0.24 -0.03 -0.04 0.16 0.04 0.01 -0.08 -0.02 -0.00 27 1 -0.10 -0.00 -0.03 0.04 -0.01 0.01 -0.01 0.01 -0.01 28 1 0.16 0.04 -0.13 0.01 -0.03 0.02 -0.01 0.02 -0.01 29 1 0.49 -0.09 -0.30 -0.10 0.02 0.05 0.04 -0.01 -0.02 30 1 -0.15 -0.03 0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.44 0.06 0.27 0.03 -0.00 -0.02 -0.00 0.00 0.01 61 62 63 A A A Frequencies -- 1480.9104 1487.4176 1488.5627 Red. masses -- 1.1029 1.0386 2.1291 Frc consts -- 1.4251 1.3538 2.7796 IR Inten -- 4.4778 7.1117 4.7010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 -0.00 0.00 -0.00 0.01 0.03 0.01 2 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.15 -0.04 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.01 4 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.13 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.12 -0.03 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.04 -0.03 7 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.09 0.03 0.04 8 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.09 0.22 0.02 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.33 0.19 0.14 10 1 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.11 0.59 0.16 11 1 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.23 0.33 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.15 0.15 0.08 13 6 0.05 -0.03 0.06 0.00 -0.00 0.00 0.01 0.00 0.01 14 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.50 -0.04 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.48 0.07 0.09 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.09 0.23 0.66 0.00 -0.00 -0.00 24 1 0.00 0.01 0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 25 1 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 26 1 0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 28 1 -0.12 0.52 -0.33 -0.00 0.00 -0.00 -0.02 0.05 -0.02 29 1 -0.30 -0.23 -0.51 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 30 1 0.08 -0.25 0.16 0.00 -0.00 0.00 0.18 -0.04 -0.02 31 1 0.16 0.11 0.24 0.00 0.00 0.00 -0.18 0.01 -0.01 64 65 66 A A A Frequencies -- 1498.5136 1500.9380 1517.5051 Red. masses -- 1.0477 1.1030 1.0830 Frc consts -- 1.3861 1.4641 1.4694 IR Inten -- 2.8819 6.3397 6.5271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.02 0.07 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.02 -0.01 0.04 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 8 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 19 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.04 0.06 -0.03 20 6 0.03 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 21 1 -0.25 0.49 0.16 -0.00 0.01 0.00 0.13 -0.29 -0.09 22 1 -0.17 0.26 -0.48 -0.00 0.00 -0.01 0.08 -0.16 0.28 23 1 -0.06 -0.27 0.09 -0.00 -0.00 0.00 0.03 0.16 -0.05 24 1 0.09 -0.34 -0.10 0.00 0.00 0.00 0.30 -0.50 -0.18 25 1 0.03 -0.19 0.30 0.00 0.00 -0.00 0.21 -0.26 0.51 26 1 0.00 0.00 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.04 0.25 -0.17 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 -0.12 -0.12 -0.25 -0.01 -0.00 -0.00 30 1 0.00 -0.01 0.00 -0.13 0.52 -0.34 -0.00 0.00 -0.00 31 1 0.00 0.00 0.01 -0.26 -0.24 -0.52 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1531.9248 1622.0588 1642.7040 Red. masses -- 2.1825 5.2660 5.4170 Frc consts -- 3.0177 8.1632 8.6125 IR Inten -- 12.1471 1.0373 10.2055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 0.00 0.03 0.01 0.03 -0.01 0.01 2 6 0.13 -0.03 0.03 -0.05 -0.28 -0.08 -0.21 0.05 -0.05 3 6 -0.08 -0.08 -0.04 0.12 0.15 0.07 0.29 0.01 0.09 4 6 -0.09 0.13 -0.00 0.03 -0.21 -0.04 -0.24 0.13 -0.05 5 6 0.10 -0.03 0.03 0.06 0.33 0.09 0.13 -0.03 0.03 6 6 -0.12 -0.07 -0.05 -0.10 -0.18 -0.07 -0.26 0.00 -0.08 7 6 -0.05 0.11 0.01 -0.06 0.20 0.03 0.26 -0.15 0.05 8 1 0.36 -0.25 0.05 0.28 -0.11 0.06 -0.25 0.33 -0.00 9 1 0.45 0.08 0.16 0.23 -0.10 0.05 0.27 0.16 0.12 10 1 0.12 -0.03 0.03 -0.09 -0.47 -0.13 0.14 -0.04 0.04 11 1 0.38 -0.30 0.06 -0.24 0.02 -0.07 0.19 -0.28 0.00 12 1 0.42 0.06 0.14 -0.29 0.04 -0.08 -0.35 -0.18 -0.14 13 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 28 1 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 29 1 0.02 0.01 0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 30 1 -0.04 0.04 -0.03 0.16 -0.05 -0.00 0.02 0.01 -0.00 31 1 -0.05 -0.01 -0.04 -0.16 0.01 -0.00 0.02 -0.01 -0.01 70 71 72 A A A Frequencies -- 1699.8704 1758.1212 3007.5859 Red. masses -- 6.4929 10.2903 1.0637 Frc consts -- 11.0541 18.7403 5.6692 IR Inten -- 169.0154 212.6206 6.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.07 -0.01 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 -0.06 14 6 0.43 0.20 -0.01 0.16 0.09 -0.01 -0.00 0.00 -0.00 15 6 -0.43 -0.18 0.01 -0.11 -0.13 0.03 0.00 -0.00 -0.00 16 6 0.11 -0.13 0.06 -0.19 0.64 -0.25 -0.00 -0.00 -0.00 17 8 -0.03 0.09 -0.04 0.10 -0.41 0.16 -0.00 -0.00 0.00 18 8 0.01 0.01 -0.00 0.02 -0.04 0.02 -0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.00 0.00 23 1 -0.00 -0.01 0.00 0.03 0.05 -0.02 0.00 -0.00 0.00 24 1 -0.01 -0.01 0.00 0.12 0.03 -0.03 -0.00 -0.00 0.00 25 1 -0.01 -0.01 0.01 0.11 0.05 0.03 0.00 -0.00 -0.00 26 1 0.39 -0.14 0.10 0.34 -0.10 0.08 -0.00 0.01 -0.00 27 1 -0.50 0.08 -0.10 -0.21 0.05 -0.05 -0.00 -0.01 0.00 28 1 -0.12 -0.00 0.03 -0.07 0.02 -0.01 0.33 0.55 0.64 29 1 0.20 0.01 0.01 0.08 -0.01 0.00 0.00 -0.34 0.11 30 1 0.03 0.00 -0.02 0.01 -0.00 -0.01 -0.07 -0.12 -0.13 31 1 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.10 -0.03 73 74 75 A A A Frequencies -- 3028.4808 3035.1606 3049.8016 Red. masses -- 1.0612 1.0349 1.0578 Frc consts -- 5.7347 5.6169 5.7967 IR Inten -- 24.4393 20.4462 14.7304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.06 -0.02 20 6 -0.00 -0.00 -0.00 -0.03 -0.04 0.01 0.01 -0.01 0.00 21 1 -0.00 0.00 -0.00 -0.04 0.13 -0.55 -0.00 0.01 -0.05 22 1 -0.00 0.00 0.00 -0.16 0.44 0.32 -0.01 0.04 0.03 23 1 0.00 -0.00 0.00 0.57 -0.14 0.12 -0.11 0.03 -0.03 24 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.16 0.68 25 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.17 -0.54 -0.40 26 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.08 -0.13 -0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 30 1 -0.19 -0.35 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 0.75 -0.27 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3053.4926 3074.1278 3081.9932 Red. masses -- 1.0954 1.1036 1.1068 Frc consts -- 6.0177 6.1448 6.1944 IR Inten -- 5.7366 21.7770 1.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 -0.07 -0.02 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.07 0.01 -0.01 -0.06 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.08 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.05 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.36 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.11 -0.30 -0.20 23 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 24 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 -0.16 0.57 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.48 0.33 26 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 27 1 0.01 -0.06 0.02 0.01 -0.08 0.03 0.00 -0.00 0.00 28 1 0.07 0.11 0.15 0.10 0.16 0.21 0.00 0.00 0.00 29 1 -0.02 0.69 -0.26 -0.01 0.53 -0.20 -0.00 0.00 -0.00 30 1 -0.19 -0.34 -0.40 0.20 0.35 0.42 0.00 0.00 0.00 31 1 0.02 -0.29 0.12 -0.02 0.46 -0.18 -0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3099.3644 3110.2514 3135.1910 Red. masses -- 1.1006 1.1055 1.0890 Frc consts -- 6.2288 6.3008 6.3066 IR Inten -- 26.0267 36.5865 2.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.08 0.03 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.01 -0.00 0.01 -0.02 -0.05 0.00 -0.00 0.00 20 6 -0.07 0.05 -0.03 0.01 -0.03 -0.07 0.00 -0.00 0.00 21 1 0.01 -0.09 0.41 0.04 -0.16 0.58 0.00 0.00 -0.00 22 1 0.10 -0.33 -0.24 -0.16 0.47 0.32 0.00 0.00 0.00 23 1 0.75 -0.17 0.16 0.00 -0.01 -0.01 -0.00 0.00 -0.00 24 1 0.00 -0.03 0.10 0.01 -0.10 0.36 -0.00 0.00 -0.00 25 1 0.02 -0.08 -0.06 -0.09 0.30 0.20 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.09 0.03 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.92 -0.34 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.03 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.09 -0.03 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 82 83 84 A A A Frequencies -- 3149.7497 3151.1122 3165.0969 Red. masses -- 1.0869 1.0875 1.0891 Frc consts -- 6.3535 6.3621 6.4284 IR Inten -- 9.5646 5.9903 3.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 -0.07 -0.01 0.01 -0.03 -0.00 -0.01 0.03 0.00 4 6 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.01 5 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.01 -0.01 6 6 0.00 -0.02 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 7 6 0.01 0.02 0.01 -0.04 -0.05 -0.03 -0.02 -0.02 -0.01 8 1 -0.15 -0.17 -0.09 0.52 0.59 0.30 0.22 0.25 0.13 9 1 -0.06 0.19 0.02 0.12 -0.37 -0.04 -0.12 0.36 0.04 10 1 0.18 -0.05 0.05 -0.10 0.03 -0.03 0.63 -0.16 0.16 11 1 -0.25 -0.29 -0.14 -0.04 -0.05 -0.02 -0.25 -0.28 -0.14 12 1 -0.25 0.79 0.08 -0.10 0.32 0.03 0.10 -0.32 -0.03 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.00 0.01 31 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 85 86 87 A A A Frequencies -- 3171.4947 3173.7130 3185.8181 Red. masses -- 1.0901 1.0931 1.0972 Frc consts -- 6.4599 6.4871 6.5613 IR Inten -- 5.5151 28.0642 16.4354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 4 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.03 -0.03 -0.01 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 6 6 -0.00 0.00 0.00 0.02 -0.05 -0.01 -0.01 0.04 0.01 7 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.16 0.18 0.09 -0.09 -0.10 -0.05 9 1 0.00 -0.01 -0.00 -0.21 0.62 0.07 0.15 -0.45 -0.05 10 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.66 -0.17 0.17 11 1 -0.01 -0.01 -0.00 0.41 0.46 0.22 0.29 0.34 0.16 12 1 0.00 -0.00 -0.00 -0.08 0.23 0.02 -0.05 0.13 0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.08 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.06 0.93 -0.34 -0.00 0.01 -0.00 0.00 -0.00 0.00 27 1 -0.01 0.09 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 204.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 784.016485 11775.977586 12302.088189 X 0.999978 0.006634 0.000453 Y -0.006637 0.999947 0.007814 Z -0.000402 -0.007817 0.999969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11047 0.00736 0.00704 Rotational constants (GHZ): 2.30192 0.15326 0.14670 Zero-point vibrational energy 684451.5 (Joules/Mol) 163.58784 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.22 39.48 63.95 72.08 100.17 (Kelvin) 136.34 157.77 195.22 279.57 323.23 358.91 387.26 464.83 498.66 535.21 588.18 596.76 679.71 741.97 865.62 918.52 1025.66 1039.14 1070.50 1104.00 1128.87 1169.06 1193.93 1228.38 1262.77 1277.50 1326.53 1376.97 1404.60 1431.85 1436.12 1452.42 1469.56 1485.05 1511.30 1511.76 1550.45 1603.97 1634.30 1675.84 1695.05 1702.13 1733.00 1742.72 1760.14 1840.05 1864.72 1865.05 1914.78 1923.65 1937.43 1968.13 1971.05 2015.29 2051.26 2130.70 2140.06 2141.71 2156.03 2159.52 2183.35 2204.10 2333.78 2363.48 2445.73 2529.54 4327.25 4357.31 4366.92 4387.98 4393.29 4422.98 4434.30 4459.29 4474.96 4510.84 4531.79 4533.75 4553.87 4563.07 4566.27 4583.68 Zero-point correction= 0.260694 (Hartree/Particle) Thermal correction to Energy= 0.275893 Thermal correction to Enthalpy= 0.276837 Thermal correction to Gibbs Free Energy= 0.214936 Sum of electronic and zero-point Energies= -655.410893 Sum of electronic and thermal Energies= -655.395694 Sum of electronic and thermal Enthalpies= -655.394750 Sum of electronic and thermal Free Energies= -655.456651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.126 55.344 130.283 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.845 Rotational 0.889 2.981 33.096 Vibrational 171.348 49.382 55.342 Vibration 1 0.593 1.986 6.745 Vibration 2 0.593 1.984 6.006 Vibration 3 0.595 1.980 5.050 Vibration 4 0.595 1.978 4.814 Vibration 5 0.598 1.969 4.164 Vibration 6 0.603 1.953 3.559 Vibration 7 0.606 1.941 3.275 Vibration 8 0.614 1.918 2.864 Vibration 9 0.635 1.848 2.186 Vibration 10 0.649 1.803 1.921 Vibration 11 0.662 1.764 1.734 Vibration 12 0.674 1.730 1.602 Vibration 13 0.708 1.629 1.295 Vibration 14 0.725 1.582 1.182 Vibration 15 0.744 1.530 1.072 Vibration 16 0.773 1.451 0.931 Vibration 17 0.778 1.438 0.910 Vibration 18 0.829 1.311 0.731 Vibration 19 0.871 1.215 0.620 Vibration 20 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.136914D-98 -98.863551 -227.641739 Total V=0 0.111475D+22 21.047176 48.462913 Vib (Bot) 0.313103-113 -113.504313 -261.353340 Vib (Bot) 1 0.109496D+02 1.039398 2.393302 Vib (Bot) 2 0.754558D+01 0.877692 2.020961 Vib (Bot) 3 0.465352D+01 0.667781 1.537623 Vib (Bot) 4 0.412647D+01 0.615579 1.417422 Vib (Bot) 5 0.296256D+01 0.471667 1.086054 Vib (Bot) 6 0.216785D+01 0.336028 0.773734 Vib (Bot) 7 0.186787D+01 0.271346 0.624796 Vib (Bot) 8 0.150034D+01 0.176190 0.405692 Vib (Bot) 9 0.102836D+01 0.012145 0.027964 Vib (Bot) 10 0.878724D+00 -0.056148 -0.129285 Vib (Bot) 11 0.782584D+00 -0.106469 -0.245154 Vib (Bot) 12 0.718333D+00 -0.143674 -0.330823 Vib (Bot) 13 0.580785D+00 -0.235985 -0.543375 Vib (Bot) 14 0.533502D+00 -0.272864 -0.628292 Vib (Bot) 15 0.488749D+00 -0.310914 -0.715907 Vib (Bot) 16 0.433168D+00 -0.363343 -0.836629 Vib (Bot) 17 0.425029D+00 -0.371581 -0.855597 Vib (Bot) 18 0.356313D+00 -0.448169 -1.031947 Vib (Bot) 19 0.314233D+00 -0.502748 -1.157619 Vib (Bot) 20 0.247771D+00 -0.605950 -1.395252 Vib (V=0) 0.254925D+07 6.406413 14.751312 Vib (V=0) 1 0.114610D+02 1.059223 2.438950 Vib (V=0) 2 0.806212D+01 0.906449 2.087177 Vib (V=0) 3 0.518030D+01 0.714355 1.644863 Vib (V=0) 4 0.465665D+01 0.668074 1.538297 Vib (V=0) 5 0.350446D+01 0.544621 1.254035 Vib (V=0) 6 0.272476D+01 0.435328 1.002380 Vib (V=0) 7 0.243363D+01 0.386254 0.889384 Vib (V=0) 8 0.208146D+01 0.318368 0.733070 Vib (V=0) 9 0.164347D+01 0.215762 0.496809 Vib (V=0) 10 0.151102D+01 0.179269 0.412783 Vib (V=0) 11 0.142868D+01 0.154933 0.356747 Vib (V=0) 12 0.137522D+01 0.138371 0.318610 Vib (V=0) 13 0.126636D+01 0.102558 0.236148 Vib (V=0) 14 0.123118D+01 0.090322 0.207973 Vib (V=0) 15 0.119920D+01 0.078890 0.181652 Vib (V=0) 16 0.116154D+01 0.065034 0.149746 Vib (V=0) 17 0.115624D+01 0.063048 0.145173 Vib (V=0) 18 0.111397D+01 0.046873 0.107930 Vib (V=0) 19 0.109054D+01 0.037643 0.086677 Vib (V=0) 20 0.105802D+01 0.024495 0.056403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114622D+09 8.059266 18.557147 Rotational 0.381501D+07 6.581496 15.154455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001631 -0.000001745 -0.000007044 2 6 -0.000004611 0.000000439 0.000007733 3 6 0.000000681 -0.000000416 0.000000971 4 6 0.000002549 -0.000000989 -0.000003378 5 6 -0.000003965 0.000001865 0.000000959 6 6 0.000001154 -0.000001082 0.000004018 7 6 0.000004366 0.000001357 -0.000005851 8 1 0.000000828 -0.000001013 0.000000953 9 1 0.000001334 0.000000267 -0.000000710 10 1 0.000000158 -0.000000100 -0.000001561 11 1 -0.000001424 0.000000788 -0.000000396 12 1 -0.000001245 -0.000000468 0.000000635 13 6 0.000006223 0.000008320 -0.000003021 14 6 -0.000018351 -0.000001741 0.000002645 15 6 0.000012995 0.000005389 -0.000014585 16 6 -0.000052260 -0.000023047 0.000006759 17 8 0.000022017 0.000009626 -0.000009198 18 8 0.000026827 0.000007261 0.000036209 19 6 0.000003581 0.000003544 -0.000032572 20 6 -0.000002115 -0.000000628 0.000001733 21 1 0.000000773 0.000001978 -0.000000433 22 1 0.000001703 -0.000000960 -0.000000810 23 1 -0.000000045 -0.000000156 0.000000345 24 1 -0.000002074 -0.000003375 0.000003614 25 1 -0.000003375 0.000000802 0.000004302 26 1 -0.000000721 0.000000438 0.000000927 27 1 0.000003537 -0.000001256 0.000003010 28 1 0.000001233 -0.000002619 -0.000000519 29 1 0.000002397 -0.000000399 0.000003535 30 1 0.000001105 -0.000001424 0.000000771 31 1 -0.000001644 -0.000000660 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052260 RMS 0.000009512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029627 RMS 0.000004399 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00091 0.00211 0.00236 0.00269 0.00279 Eigenvalues --- 0.00479 0.01588 0.01681 0.01718 0.01882 Eigenvalues --- 0.02022 0.02048 0.02316 0.02317 0.02427 Eigenvalues --- 0.02602 0.02814 0.02900 0.03028 0.03884 Eigenvalues --- 0.04258 0.04342 0.04360 0.04420 0.04486 Eigenvalues --- 0.04660 0.06083 0.06935 0.07568 0.07783 Eigenvalues --- 0.09419 0.10177 0.10846 0.10904 0.11459 Eigenvalues --- 0.11882 0.11950 0.12157 0.12349 0.12418 Eigenvalues --- 0.12772 0.13282 0.13404 0.15273 0.16517 Eigenvalues --- 0.16569 0.17405 0.18085 0.19358 0.19585 Eigenvalues --- 0.19728 0.20124 0.20356 0.23210 0.23860 Eigenvalues --- 0.25752 0.25968 0.27899 0.29883 0.30049 Eigenvalues --- 0.31005 0.32329 0.32435 0.32741 0.32977 Eigenvalues --- 0.33453 0.33465 0.33503 0.33731 0.34326 Eigenvalues --- 0.34789 0.34964 0.35194 0.35299 0.35444 Eigenvalues --- 0.35469 0.35689 0.35723 0.37022 0.40736 Eigenvalues --- 0.41000 0.43838 0.45763 0.45988 0.50350 Eigenvalues --- 0.60695 0.83096 Angle between quadratic step and forces= 80.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039838 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 0.00000 0.00000 0.00002 0.00002 2.85406 R2 2.92451 -0.00000 0.00000 -0.00002 -0.00002 2.92448 R3 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06574 R4 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06733 R5 2.63946 -0.00000 0.00000 0.00001 0.00001 2.63946 R6 2.63869 -0.00001 0.00000 -0.00002 -0.00002 2.63867 R7 2.62817 -0.00000 0.00000 -0.00002 -0.00002 2.62816 R8 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R9 2.62912 0.00000 0.00000 0.00001 0.00001 2.62913 R10 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R11 2.62845 -0.00000 0.00000 -0.00002 -0.00002 2.62844 R12 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R13 2.62890 0.00000 0.00000 0.00001 0.00001 2.62891 R14 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R15 2.05054 -0.00000 0.00000 -0.00001 -0.00001 2.05054 R16 2.82377 -0.00000 0.00000 -0.00001 -0.00001 2.82375 R17 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 R18 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R19 2.51776 -0.00000 0.00000 -0.00001 -0.00001 2.51775 R20 2.05591 0.00000 0.00000 0.00001 0.00001 2.05591 R21 2.79521 -0.00001 0.00000 -0.00003 -0.00003 2.79518 R22 2.04864 0.00000 0.00000 0.00001 0.00001 2.04864 R23 2.28641 0.00003 0.00000 0.00005 0.00005 2.28646 R24 2.55688 -0.00003 0.00000 -0.00011 -0.00011 2.55677 R25 2.73251 0.00002 0.00000 0.00012 0.00012 2.73263 R26 2.85938 -0.00000 0.00000 -0.00001 -0.00001 2.85937 R27 2.06255 -0.00000 0.00000 -0.00002 -0.00002 2.06253 R28 2.06253 -0.00000 0.00000 -0.00002 -0.00002 2.06251 R29 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06266 R30 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R31 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 A1 1.96638 0.00000 0.00000 0.00001 0.00001 1.96639 A2 1.91716 -0.00000 0.00000 -0.00001 -0.00001 1.91715 A3 1.91566 -0.00000 0.00000 -0.00000 -0.00000 1.91565 A4 1.89889 0.00000 0.00000 0.00001 0.00001 1.89890 A5 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A6 1.86170 0.00000 0.00000 0.00000 0.00000 1.86170 A7 2.10919 -0.00000 0.00000 -0.00001 -0.00001 2.10917 A8 2.10928 0.00000 0.00000 0.00001 0.00001 2.10929 A9 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 A10 2.11141 -0.00000 0.00000 -0.00000 -0.00000 2.11141 A11 2.08531 0.00000 0.00000 0.00000 0.00000 2.08532 A12 2.08644 0.00000 0.00000 -0.00000 -0.00000 2.08644 A13 2.09665 -0.00000 0.00000 0.00000 0.00000 2.09665 A14 2.09097 0.00000 0.00000 0.00001 0.00001 2.09098 A15 2.09555 -0.00000 0.00000 -0.00001 -0.00001 2.09555 A16 2.08580 -0.00000 0.00000 -0.00000 -0.00000 2.08580 A17 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A18 2.09878 0.00000 0.00000 0.00001 0.00001 2.09879 A19 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A20 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A21 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09089 A22 2.11145 0.00000 0.00000 0.00000 0.00000 2.11145 A23 2.08464 0.00000 0.00000 0.00000 0.00000 2.08464 A24 2.08708 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A25 1.96196 -0.00000 0.00000 0.00000 0.00000 1.96196 A26 1.88873 0.00000 0.00000 0.00002 0.00002 1.88875 A27 1.91512 -0.00000 0.00000 -0.00002 -0.00002 1.91510 A28 1.90181 -0.00000 0.00000 -0.00004 -0.00004 1.90177 A29 1.92885 0.00000 0.00000 0.00005 0.00005 1.92890 A30 1.86430 -0.00000 0.00000 -0.00002 -0.00002 1.86427 A31 2.18803 0.00001 0.00000 0.00010 0.00010 2.18812 A32 2.04538 -0.00001 0.00000 -0.00009 -0.00009 2.04529 A33 2.04974 -0.00000 0.00000 -0.00001 -0.00001 2.04973 A34 2.11574 0.00000 0.00000 0.00001 0.00001 2.11575 A35 2.12772 -0.00000 0.00000 -0.00002 -0.00002 2.12770 A36 2.03972 0.00000 0.00000 0.00001 0.00001 2.03973 A37 2.19869 -0.00001 0.00000 -0.00005 -0.00005 2.19864 A38 1.93124 0.00001 0.00000 0.00004 0.00004 1.93128 A39 2.15326 0.00000 0.00000 0.00001 0.00001 2.15327 A40 2.02516 0.00000 0.00000 0.00001 0.00001 2.02516 A41 1.88017 0.00000 0.00000 -0.00002 -0.00002 1.88015 A42 1.89509 -0.00000 0.00000 -0.00004 -0.00004 1.89504 A43 1.89503 -0.00000 0.00000 -0.00005 -0.00005 1.89499 A44 1.95636 0.00000 0.00000 0.00003 0.00003 1.95639 A45 1.95635 0.00000 0.00000 0.00003 0.00003 1.95638 A46 1.87929 0.00000 0.00000 0.00005 0.00005 1.87934 A47 1.93837 -0.00000 0.00000 -0.00000 -0.00000 1.93837 A48 1.93843 -0.00000 0.00000 0.00000 0.00000 1.93843 A49 1.91371 0.00000 0.00000 -0.00000 -0.00000 1.91371 A50 1.89247 0.00000 0.00000 0.00001 0.00001 1.89248 A51 1.88977 0.00000 0.00000 -0.00000 -0.00000 1.88977 A52 1.88974 0.00000 0.00000 -0.00000 -0.00000 1.88974 D1 1.52098 -0.00000 0.00000 -0.00068 -0.00068 1.52030 D2 -1.59529 -0.00000 0.00000 -0.00070 -0.00070 -1.59599 D3 -2.64224 -0.00000 0.00000 -0.00068 -0.00068 -2.64292 D4 0.52467 -0.00000 0.00000 -0.00070 -0.00070 0.52398 D5 -0.60059 -0.00000 0.00000 -0.00069 -0.00069 -0.60128 D6 2.56632 -0.00000 0.00000 -0.00071 -0.00071 2.56562 D7 -3.10330 0.00000 0.00000 -0.00001 -0.00001 -3.10331 D8 -1.00216 -0.00000 0.00000 -0.00005 -0.00005 -1.00221 D9 1.02599 -0.00000 0.00000 -0.00007 -0.00007 1.02592 D10 1.04958 0.00000 0.00000 -0.00000 -0.00000 1.04957 D11 -3.13247 -0.00000 0.00000 -0.00004 -0.00004 -3.13251 D12 -1.10432 -0.00000 0.00000 -0.00006 -0.00006 -1.10438 D13 -0.97342 0.00000 0.00000 -0.00001 -0.00001 -0.97343 D14 1.12772 -0.00000 0.00000 -0.00004 -0.00004 1.12767 D15 -3.12732 -0.00000 0.00000 -0.00007 -0.00007 -3.12739 D16 -3.11352 -0.00000 0.00000 -0.00002 -0.00002 -3.11355 D17 0.03571 -0.00000 0.00000 -0.00003 -0.00003 0.03568 D18 0.00338 -0.00000 0.00000 -0.00001 -0.00001 0.00338 D19 -3.13057 -0.00000 0.00000 -0.00001 -0.00001 -3.13058 D20 3.11345 0.00000 0.00000 0.00002 0.00002 3.11348 D21 -0.03526 0.00000 0.00000 0.00005 0.00005 -0.03522 D22 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00344 D23 3.13102 0.00000 0.00000 0.00003 0.00003 3.13105 D24 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D25 -3.13649 0.00000 0.00000 0.00001 0.00001 -3.13649 D26 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D27 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00253 D28 -0.00244 0.00000 0.00000 0.00001 0.00001 -0.00243 D29 -3.13803 -0.00000 0.00000 -0.00000 -0.00000 -3.13803 D30 3.13357 0.00000 0.00000 -0.00000 -0.00000 3.13357 D31 -0.00202 -0.00000 0.00000 -0.00001 -0.00001 -0.00204 D32 0.00237 -0.00000 0.00000 -0.00001 -0.00001 0.00236 D33 -3.13414 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D34 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D35 0.00145 0.00000 0.00000 0.00001 0.00001 0.00146 D36 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D37 -3.13385 -0.00000 0.00000 -0.00002 -0.00002 -3.13387 D38 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D39 0.00267 -0.00000 0.00000 -0.00002 -0.00002 0.00265 D40 -2.10890 0.00000 0.00000 0.00006 0.00006 -2.10884 D41 1.02291 0.00000 0.00000 0.00013 0.00013 1.02303 D42 2.08072 -0.00000 0.00000 0.00006 0.00006 2.08078 D43 -1.07066 0.00000 0.00000 0.00013 0.00013 -1.07053 D44 0.03731 -0.00000 0.00000 0.00008 0.00008 0.03739 D45 -3.11407 0.00000 0.00000 0.00015 0.00015 -3.11392 D46 3.13785 0.00000 0.00000 0.00005 0.00005 3.13790 D47 -0.00775 0.00000 0.00000 0.00005 0.00005 -0.00770 D48 0.00607 -0.00000 0.00000 -0.00002 -0.00002 0.00605 D49 -3.13953 -0.00000 0.00000 -0.00002 -0.00002 -3.13955 D50 -0.00296 -0.00000 0.00000 -0.00005 -0.00005 -0.00301 D51 3.13897 0.00000 0.00000 -0.00001 -0.00001 3.13895 D52 -3.14074 -0.00000 0.00000 -0.00005 -0.00005 -3.14079 D53 0.00118 0.00000 0.00000 -0.00001 -0.00001 0.00117 D54 -3.14115 -0.00000 0.00000 -0.00003 -0.00003 -3.14118 D55 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D56 3.14066 0.00000 0.00000 0.00004 0.00004 3.14070 D57 -1.02021 0.00000 0.00000 0.00004 0.00004 -1.02017 D58 1.01838 -0.00000 0.00000 0.00005 0.00005 1.01842 D59 -1.05366 0.00000 0.00000 0.00002 0.00002 -1.05364 D60 1.05389 0.00000 0.00000 0.00003 0.00003 1.05392 D61 -3.14148 0.00000 0.00000 0.00002 0.00002 -3.14146 D62 -3.13742 0.00000 0.00000 0.00007 0.00007 -3.13735 D63 -1.02987 0.00000 0.00000 0.00008 0.00008 -1.02979 D64 1.05795 0.00000 0.00000 0.00007 0.00007 1.05802 D65 1.03002 -0.00000 0.00000 -0.00004 -0.00004 1.02998 D66 3.13757 -0.00000 0.00000 -0.00003 -0.00003 3.13754 D67 -1.05780 -0.00000 0.00000 -0.00003 -0.00003 -1.05783 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-8.048841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5476 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,31) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0851 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4943 -DE/DX = 0.0 ! ! R17 R(13,28) 1.0965 -DE/DX = 0.0 ! ! R18 R(13,29) 1.093 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3323 -DE/DX = 0.0 ! ! R20 R(14,27) 1.0879 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4792 -DE/DX = 0.0 ! ! R22 R(15,26) 1.0841 -DE/DX = 0.0 ! ! R23 R(16,17) 1.2099 -DE/DX = 0.0 ! ! R24 R(16,18) 1.353 -DE/DX = 0.0 ! ! R25 R(18,19) 1.446 -DE/DX = 0.0 ! ! R26 R(19,20) 1.5131 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0915 -DE/DX = 0.0 ! ! R28 R(19,25) 1.0914 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0915 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0915 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.6653 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.8454 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.759 -DE/DX = 0.0 ! ! A4 A(13,1,30) 108.7984 -DE/DX = 0.0 ! ! A5 A(13,1,31) 108.9187 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.6675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8475 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8527 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2844 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9748 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4797 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.129 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8039 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0664 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5076 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.24 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2515 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1265 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0733 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7995 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9773 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4408 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5806 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.4119 -DE/DX = 0.0 ! ! A26 A(1,13,28) 108.2161 -DE/DX = 0.0 ! ! A27 A(1,13,29) 109.7282 -DE/DX = 0.0 ! ! A28 A(14,13,28) 108.9657 -DE/DX = 0.0 ! ! A29 A(14,13,29) 110.5149 -DE/DX = 0.0 ! ! A30 A(28,13,29) 106.8163 -DE/DX = 0.0 ! ! A31 A(13,14,15) 125.3646 -DE/DX = 0.0 ! ! A32 A(13,14,27) 117.1916 -DE/DX = 0.0 ! ! A33 A(15,14,27) 117.4415 -DE/DX = 0.0 ! ! A34 A(14,15,16) 121.2229 -DE/DX = 0.0 ! ! A35 A(14,15,26) 121.9094 -DE/DX = 0.0 ! ! A36 A(16,15,26) 116.8673 -DE/DX = 0.0 ! ! A37 A(15,16,17) 125.9758 -DE/DX = 0.0 ! ! A38 A(15,16,18) 110.6517 -DE/DX = 0.0 ! ! A39 A(17,16,18) 123.3725 -DE/DX = 0.0 ! ! A40 A(16,18,19) 116.0331 -DE/DX = 0.0 ! ! A41 A(18,19,20) 107.7259 -DE/DX = 0.0 ! ! A42 A(18,19,24) 108.5806 -DE/DX = 0.0 ! ! A43 A(18,19,25) 108.5775 -DE/DX = 0.0 ! ! A44 A(20,19,24) 112.0912 -DE/DX = 0.0 ! ! A45 A(20,19,25) 112.0907 -DE/DX = 0.0 ! ! A46 A(24,19,25) 107.6754 -DE/DX = 0.0 ! ! A47 A(19,20,21) 111.0605 -DE/DX = 0.0 ! ! A48 A(19,20,22) 111.0637 -DE/DX = 0.0 ! ! A49 A(19,20,23) 109.6478 -DE/DX = 0.0 ! ! A50 A(21,20,22) 108.4304 -DE/DX = 0.0 ! ! A51 A(21,20,23) 108.2758 -DE/DX = 0.0 ! ! A52 A(22,20,23) 108.274 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 87.1458 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -91.4033 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -151.3894 -DE/DX = 0.0 ! ! D4 D(30,1,2,7) 30.0615 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -34.4114 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 147.0395 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -177.8058 -DE/DX = 0.0 ! ! D8 D(2,1,13,28) -57.4195 -DE/DX = 0.0 ! ! D9 D(2,1,13,29) 58.7849 -DE/DX = 0.0 ! ! D10 D(30,1,13,14) 60.1364 -DE/DX = 0.0 ! ! D11 D(30,1,13,28) -179.4773 -DE/DX = 0.0 ! ! D12 D(30,1,13,29) -63.2729 -DE/DX = 0.0 ! ! D13 D(31,1,13,14) -55.7729 -DE/DX = 0.0 ! ! D14 D(31,1,13,28) 64.6134 -DE/DX = 0.0 ! ! D15 D(31,1,13,29) -179.1822 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.3917 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 2.0461 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.1939 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -179.3683 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 178.3878 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.0203 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.1976 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.3943 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0272 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.7079 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.5347 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.146 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1397 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.7958 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.5402 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.116 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1359 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.5728 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.792 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0833 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.0348 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.5566 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.7443 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.1529 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -120.8311 -DE/DX = 0.0 ! ! D41 D(1,13,14,27) 58.6081 -DE/DX = 0.0 ! ! D42 D(28,13,14,15) 119.2164 -DE/DX = 0.0 ! ! D43 D(28,13,14,27) -61.3444 -DE/DX = 0.0 ! ! D44 D(29,13,14,15) 2.1376 -DE/DX = 0.0 ! ! D45 D(29,13,14,27) -178.4232 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 179.7855 -DE/DX = 0.0 ! ! D47 D(13,14,15,26) -0.4439 -DE/DX = 0.0 ! ! D48 D(27,14,15,16) 0.3476 -DE/DX = 0.0 ! ! D49 D(27,14,15,26) -179.8819 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) -0.1696 -DE/DX = 0.0 ! ! D51 D(14,15,16,18) 179.8495 -DE/DX = 0.0 ! ! D52 D(26,15,16,17) -179.9512 -DE/DX = 0.0 ! ! D53 D(26,15,16,18) 0.0678 -DE/DX = 0.0 ! ! D54 D(15,16,18,19) -179.9746 -DE/DX = 0.0 ! ! D55 D(17,16,18,19) 0.0439 -DE/DX = 0.0 ! ! D56 D(16,18,19,20) 179.9464 -DE/DX = 0.0 ! ! D57 D(16,18,19,24) -58.4535 -DE/DX = 0.0 ! ! D58 D(16,18,19,25) 58.3486 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) -60.3704 -DE/DX = 0.0 ! ! D60 D(18,19,20,22) 60.3833 -DE/DX = 0.0 ! ! D61 D(18,19,20,23) -179.9937 -DE/DX = 0.0 ! ! D62 D(24,19,20,21) -179.7608 -DE/DX = 0.0 ! ! D63 D(24,19,20,22) -59.0071 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 60.6159 -DE/DX = 0.0 ! ! D65 D(25,19,20,21) 59.0159 -DE/DX = 0.0 ! ! D66 D(25,19,20,22) 179.7697 -DE/DX = 0.0 ! ! D67 D(25,19,20,23) -60.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.672367D+00 0.170899D+01 0.570056D+01 x -0.538595D+00 -0.136897D+01 -0.456640D+01 y -0.173585D+00 -0.441208D+00 -0.147171D+01 z 0.363126D+00 0.922975D+00 0.307871D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.168977D+03 0.250398D+02 0.278605D+02 aniso 0.117793D+03 0.174552D+02 0.194215D+02 xx 0.159444D+03 0.236271D+02 0.262887D+02 yx 0.485967D-01 0.720128D-02 0.801251D-02 yy 0.111226D+03 0.164819D+02 0.183386D+02 zx 0.236291D+02 0.350148D+01 0.389592D+01 zy 0.949171D+01 0.140653D+01 0.156497D+01 zz 0.236262D+03 0.350104D+02 0.389543D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.19590441 0.29139882 -0.17218452 6 2.48553429 0.85012265 1.43747130 6 4.91224834 0.24112365 0.59669194 6 7.01879090 0.69602805 2.10096580 6 6.73231452 1.77361085 4.48193408 6 4.32720052 2.39564571 5.34057392 6 2.22653069 1.93668570 3.82807873 1 0.35927543 2.44110632 4.50899834 1 4.08523371 3.24787846 7.18714330 1 8.37158902 2.13522287 5.65411413 1 8.88617968 0.21759601 1.40913847 1 5.15768741 -0.58692779 -1.26332740 6 -0.84141718 -2.41121160 0.24326290 6 -3.04527395 -2.98685865 -1.42565769 6 -5.34447429 -3.63611038 -0.63113728 6 -7.40847586 -4.16119361 -2.44148599 8 -7.25402646 -4.06096683 -4.72046996 8 -9.55671871 -4.78568075 -1.20347012 6 -11.72401830 -5.34651810 -2.77027967 6 -13.90540624 -5.99493590 -1.03904336 1 -13.46382568 -7.63888002 0.12587470 1 -14.35757224 -4.41490248 0.20743380 1 -15.57959524 -6.43052523 -2.16532417 1 -12.12907857 -3.70051956 -3.94532986 1 -11.23990912 -6.90897770 -4.02661814 1 -5.79251689 -3.81188161 1.36016336 1 -2.74847358 -2.84746747 -3.45524587 1 0.68001488 -3.75834946 -0.16174025 1 -1.35124147 -2.66478575 2.22867746 1 -1.30267762 1.65090158 0.24412113 1 0.67187096 0.52689941 -2.17015095 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.672367D+00 0.170899D+01 0.570056D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.672367D+00 0.170899D+01 0.570056D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.168977D+03 0.250398D+02 0.278605D+02 aniso 0.117793D+03 0.174552D+02 0.194215D+02 xx 0.227900D+03 0.337713D+02 0.375756D+02 yx 0.300710D+02 0.445607D+01 0.495804D+01 yy 0.123467D+03 0.182959D+02 0.203570D+02 zx 0.211903D+02 0.314007D+01 0.349380D+01 zy 0.202563D+02 0.300167D+01 0.333981D+01 zz 0.155564D+03 0.230523D+02 0.256491D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C13H16O2\ESSELMAN\23-Ja n-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C13H16O2 trans product\\0,1\C,0.1127561846,0.1571306145 ,0.073643628\C,0.0975286246,0.0573919599,1.5805649972\C,1.2463208521,- 0.3085048912,2.2857452745\C,1.2266231786,-0.4333976804,3.6707559746\C, 0.0523385821,-0.192769055,4.3770026856\C,-1.0982830829,0.175752595,3.6 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ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 2 hours 35 minutes 40.4 seconds. Elapsed time: 0 days 2 hours 36 minutes 12.5 seconds. File lengths (MBytes): RWF= 620 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 19:27:42 2025.